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Isothiocyanates

Isothiocyanates

Organosulfur compounds that contain a sulfur atom bonded to a carbon atom that is bonded to a nitrogen atom via two double bonds in the following structure: S=C=N.
Molecular Weight (g/mol) 
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Physical Form 
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Molecular Weight (g/mol)

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Quantity

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Percent Purity

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Boiling Point

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Physical Form

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Grade

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1 – 15 of 120 results
1

Allyl isothiocyanate, 94%, stabilized with 0.01% alpha-tocopherol, Thermo Scientific Chemicals

CAS: 57-06-7 MDL Number: MFCD00004822 InChI Key: ZOJBYZNEUISWFT-UHFFFAOYSA-N Synonym: allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel PubChem CID: 5971 ChEBI: CHEBI:73224 IUPAC Name: 3-isothiocyanatoprop-1-ene SMILES: C=CCN=C=S

PubChem CID 5971
CAS 57-06-7
ChEBI CHEBI:73224
MDL Number MFCD00004822
SMILES C=CCN=C=S
Synonym allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel
IUPAC Name 3-isothiocyanatoprop-1-ene
InChI Key ZOJBYZNEUISWFT-UHFFFAOYSA-N
2

Phenyl isothiocyanate, 98%, Thermo Scientific Chemicals

CAS: 103-72-0 Molecular Formula: C7H5NS Molecular Weight (g/mol): 135.18 MDL Number: MFCD00004798 InChI Key: QKFJKGMPGYROCL-UHFFFAOYSA-N Synonym: phenyl isothiocyanate,phenylisothiocyanate,thiocarbanil,phenyl mustard oil,benzene, isothiocyanato,pitc,isothiocyanic acid phenyl ester,benzene-1-isothiocyanate,phenylsenfoel,phenyl thioisocyanate PubChem CID: 7673 ChEBI: CHEBI:85103 IUPAC Name: isothiocyanatobenzene SMILES: S=C=NC1=CC=CC=C1

PubChem CID 7673
CAS 103-72-0
Molecular Weight (g/mol) 135.18
ChEBI CHEBI:85103
MDL Number MFCD00004798
SMILES S=C=NC1=CC=CC=C1
Synonym phenyl isothiocyanate,phenylisothiocyanate,thiocarbanil,phenyl mustard oil,benzene, isothiocyanato,pitc,isothiocyanic acid phenyl ester,benzene-1-isothiocyanate,phenylsenfoel,phenyl thioisocyanate
IUPAC Name isothiocyanatobenzene
InChI Key QKFJKGMPGYROCL-UHFFFAOYSA-N
Molecular Formula C7H5NS
3

tert-Butyl isothiocyanate, 97%, Thermo Scientific Chemicals

CAS: 590-42-1 Molecular Formula: C5H9NS Molecular Weight (g/mol): 115.19 MDL Number: MFCD00004816 InChI Key: ZFWFRTVIIMTOLY-UHFFFAOYSA-N Synonym: tert-butyl isothiocyanate,t-butyl isothiocyanate,propane, 2-isothiocyanato-2-methyl,tert-butylisothiocyanate,tert.-butyl isothiocyanate,2-isothiocyanato-2-methyl-propane,tert butyl isothiocyanate,tert-butyliso thiocyanate,butyl isothiocyanate, tert,t-butylisothiocyanate PubChem CID: 11544 IUPAC Name: 2-isothiocyanato-2-methylpropane SMILES: CC(C)(C)N=C=S

PubChem CID 11544
CAS 590-42-1
Molecular Weight (g/mol) 115.19
MDL Number MFCD00004816
SMILES CC(C)(C)N=C=S
Synonym tert-butyl isothiocyanate,t-butyl isothiocyanate,propane, 2-isothiocyanato-2-methyl,tert-butylisothiocyanate,tert.-butyl isothiocyanate,2-isothiocyanato-2-methyl-propane,tert butyl isothiocyanate,tert-butyliso thiocyanate,butyl isothiocyanate, tert,t-butylisothiocyanate
IUPAC Name 2-isothiocyanato-2-methylpropane
InChI Key ZFWFRTVIIMTOLY-UHFFFAOYSA-N
Molecular Formula C5H9NS
4

Cyclohexyl isothiocyanate, 98%, Thermo Scientific Chemicals

CAS: 1122-82-3 Molecular Formula: C7H11NS Molecular Weight (g/mol): 141.232 MDL Number: MFCD00003841 InChI Key: MZSJGCPBOVTKHR-UHFFFAOYSA-N Synonym: cyclohexyl isothiocyanate,cyclohexane, isothiocyanato,isothiocyanocyclohexane,cyclohexyl-isothiocyanat,isothiocyanic acid, cyclohexyl ester,cyclohexylisothiocyanate,cyclohexyl isothiocyanate, isothiocyanato,cyclohexyl-isothiocyanat german,isothiocyanato-cyclohexane,isothiocyanic acid cyclohexyl ester PubChem CID: 14289 IUPAC Name: isothiocyanatocyclohexane SMILES: C1CCC(CC1)N=C=S

PubChem CID 14289
CAS 1122-82-3
Molecular Weight (g/mol) 141.232
MDL Number MFCD00003841
SMILES C1CCC(CC1)N=C=S
Synonym cyclohexyl isothiocyanate,cyclohexane, isothiocyanato,isothiocyanocyclohexane,cyclohexyl-isothiocyanat,isothiocyanic acid, cyclohexyl ester,cyclohexylisothiocyanate,cyclohexyl isothiocyanate, isothiocyanato,cyclohexyl-isothiocyanat german,isothiocyanato-cyclohexane,isothiocyanic acid cyclohexyl ester
IUPAC Name isothiocyanatocyclohexane
InChI Key MZSJGCPBOVTKHR-UHFFFAOYSA-N
Molecular Formula C7H11NS
5

Phenyl isothiocyanate, 97%, Thermo Scientific Chemicals

CAS: 103-72-0 Molecular Formula: C7H5NS Molecular Weight (g/mol): 135.18 MDL Number: MFCD00004798 InChI Key: QKFJKGMPGYROCL-UHFFFAOYSA-N Synonym: phenyl isothiocyanate,phenylisothiocyanate,thiocarbanil,phenyl mustard oil,benzene, isothiocyanato,pitc,isothiocyanic acid phenyl ester,benzene-1-isothiocyanate,phenylsenfoel,phenyl thioisocyanate PubChem CID: 7673 ChEBI: CHEBI:85103 IUPAC Name: isothiocyanatobenzene SMILES: S=C=NC1=CC=CC=C1

PubChem CID 7673
CAS 103-72-0
Molecular Weight (g/mol) 135.18
ChEBI CHEBI:85103
MDL Number MFCD00004798
SMILES S=C=NC1=CC=CC=C1
Synonym phenyl isothiocyanate,phenylisothiocyanate,thiocarbanil,phenyl mustard oil,benzene, isothiocyanato,pitc,isothiocyanic acid phenyl ester,benzene-1-isothiocyanate,phenylsenfoel,phenyl thioisocyanate
IUPAC Name isothiocyanatobenzene
InChI Key QKFJKGMPGYROCL-UHFFFAOYSA-N
Molecular Formula C7H5NS
6

Allyl isothiocyanate, 94%, stab., Thermo Scientific Chemicals

CAS: 57-06-7 Molecular Formula: C4H5NS Molecular Weight (g/mol): 99.151 MDL Number: MFCD00004822 InChI Key: ZOJBYZNEUISWFT-UHFFFAOYSA-N Synonym: allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel PubChem CID: 5971 ChEBI: CHEBI:73224 IUPAC Name: 3-isothiocyanatoprop-1-ene SMILES: C=CCN=C=S

PubChem CID 5971
CAS 57-06-7
Molecular Weight (g/mol) 99.151
ChEBI CHEBI:73224
MDL Number MFCD00004822
SMILES C=CCN=C=S
Synonym allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel
IUPAC Name 3-isothiocyanatoprop-1-ene
InChI Key ZOJBYZNEUISWFT-UHFFFAOYSA-N
Molecular Formula C4H5NS
7

1-Hexyl isothiocyanate, 97%, Thermo Scientific Chemicals

CAS: 4404-45-9 Molecular Formula: C7H13NS Molecular Weight (g/mol): 143.248 MDL Number: MFCD00014445 InChI Key: WXYAXKKXIGHXDS-UHFFFAOYSA-N Synonym: hexyl isothiocyanate,n-hexyl isothiocyanate,hexane, 1-isothiocyanato,1-hexyl isothiocyanate,hexylisothiocyanate,isothiocyanic acid, hexyl ester,unii-2s7c3ga0z5,1-hexylisothiocyanate,1-isothiocyanato-hexane,hexanisothiocyanate PubChem CID: 78120 IUPAC Name: 1-isothiocyanatohexane SMILES: CCCCCCN=C=S

PubChem CID 78120
CAS 4404-45-9
Molecular Weight (g/mol) 143.248
MDL Number MFCD00014445
SMILES CCCCCCN=C=S
Synonym hexyl isothiocyanate,n-hexyl isothiocyanate,hexane, 1-isothiocyanato,1-hexyl isothiocyanate,hexylisothiocyanate,isothiocyanic acid, hexyl ester,unii-2s7c3ga0z5,1-hexylisothiocyanate,1-isothiocyanato-hexane,hexanisothiocyanate
IUPAC Name 1-isothiocyanatohexane
InChI Key WXYAXKKXIGHXDS-UHFFFAOYSA-N
Molecular Formula C7H13NS
8

2-Chloroethyl isothiocyanate, 97%, Thermo Scientific Chemicals

CAS: 6099-88-3 Molecular Formula: C3H4ClNS Molecular Weight (g/mol): 121.582 MDL Number: MFCD00041125 InChI Key: ZUWFBQUHBOUPFK-UHFFFAOYSA-N Synonym: 2-chloroethyl isothiocyanate,2-chloroethylisothiocyanate,ethane, 1-chloro-2-isothiocyanato,sgxdlhbabrkth@,chloroethylisothiocyanate,acmc-1b2t4,beta-chloroethylisothiocyanate,beta-chloroethyl isothiocyanate,1-chloro-2-isothiocyanato-ethane,# PubChem CID: 138661 IUPAC Name: 1-chloro-2-isothiocyanatoethane SMILES: C(CCl)N=C=S

PubChem CID 138661
CAS 6099-88-3
Molecular Weight (g/mol) 121.582
MDL Number MFCD00041125
SMILES C(CCl)N=C=S
Synonym 2-chloroethyl isothiocyanate,2-chloroethylisothiocyanate,ethane, 1-chloro-2-isothiocyanato,sgxdlhbabrkth@,chloroethylisothiocyanate,acmc-1b2t4,beta-chloroethylisothiocyanate,beta-chloroethyl isothiocyanate,1-chloro-2-isothiocyanato-ethane,#
IUPAC Name 1-chloro-2-isothiocyanatoethane
InChI Key ZUWFBQUHBOUPFK-UHFFFAOYSA-N
Molecular Formula C3H4ClNS
9

1,4-Phenylene diisothiocyanate, 98%, Thermo Scientific Chemicals

CAS: 4044-65-9 Molecular Formula: C8H4N2S2 Molecular Weight (g/mol): 192.254 MDL Number: MFCD00004811 InChI Key: OMWQUXGVXQELIX-UHFFFAOYSA-N Synonym: bitoscanate,1,4-phenylene diisothiocyanate,jonit,p-phenylene diisothiocyanate,benzene, 1,4-diisothiocyanato,bitoscanat,bitoscanate inn,phenylene thiocyanate,bitoscanatum latin,1,4-phenylenediisothiocyanate PubChem CID: 19958 IUPAC Name: 1,4-diisothiocyanatobenzene SMILES: C1=CC(=CC=C1N=C=S)N=C=S

PubChem CID 19958
CAS 4044-65-9
Molecular Weight (g/mol) 192.254
MDL Number MFCD00004811
SMILES C1=CC(=CC=C1N=C=S)N=C=S
Synonym bitoscanate,1,4-phenylene diisothiocyanate,jonit,p-phenylene diisothiocyanate,benzene, 1,4-diisothiocyanato,bitoscanat,bitoscanate inn,phenylene thiocyanate,bitoscanatum latin,1,4-phenylenediisothiocyanate
IUPAC Name 1,4-diisothiocyanatobenzene
InChI Key OMWQUXGVXQELIX-UHFFFAOYSA-N
Molecular Formula C8H4N2S2
10

3-Carboxyphenyl isothiocyanate, 97%, Thermo Scientific Chemicals

CAS: 2131-63-7 Molecular Formula: C8H5NO2S Molecular Weight (g/mol): 179.193 MDL Number: MFCD00041367 InChI Key: PJRBPKOOGLKPFB-UHFFFAOYSA-N Synonym: 3-carboxyphenyl isothiocyanate,3-carboxyphenylisothiocyanate,benzoic acid, 3-isothiocyanato,benzoic acid,3-isothiocyanato,acmc-20an7x,m-carboxyphenyl isothiocyanate,3-isothiocyanato-benzoic acid,# PubChem CID: 75046 IUPAC Name: 3-isothiocyanatobenzoic acid SMILES: C1=CC(=CC(=C1)N=C=S)C(=O)O

PubChem CID 75046
CAS 2131-63-7
Molecular Weight (g/mol) 179.193
MDL Number MFCD00041367
SMILES C1=CC(=CC(=C1)N=C=S)C(=O)O
Synonym 3-carboxyphenyl isothiocyanate,3-carboxyphenylisothiocyanate,benzoic acid, 3-isothiocyanato,benzoic acid,3-isothiocyanato,acmc-20an7x,m-carboxyphenyl isothiocyanate,3-isothiocyanato-benzoic acid,#
IUPAC Name 3-isothiocyanatobenzoic acid
InChI Key PJRBPKOOGLKPFB-UHFFFAOYSA-N
Molecular Formula C8H5NO2S
11

1-Heptyl isothiocyanate, 96%, Thermo Scientific™

CAS: 4426-83-9 Molecular Formula: C8H15NS Molecular Weight (g/mol): 157.275 MDL Number: MFCD00041138 InChI Key: LIPUQNPCPLDDBO-UHFFFAOYSA-N Synonym: heptyl isothiocyanate,heptane, 1-isothiocyanato,n-heptyl isothiocyanate,1-heptyl isothiocyanate,heptylisothiocyanate,n-heptylisothiocyanate,heptane,1-isothiocyanato,acmc-20aks1,1-dihydroxyboryl butane PubChem CID: 78152 IUPAC Name: 1-isothiocyanatoheptane SMILES: CCCCCCCN=C=S

PubChem CID 78152
CAS 4426-83-9
Molecular Weight (g/mol) 157.275
MDL Number MFCD00041138
SMILES CCCCCCCN=C=S
Synonym heptyl isothiocyanate,heptane, 1-isothiocyanato,n-heptyl isothiocyanate,1-heptyl isothiocyanate,heptylisothiocyanate,n-heptylisothiocyanate,heptane,1-isothiocyanato,acmc-20aks1,1-dihydroxyboryl butane
IUPAC Name 1-isothiocyanatoheptane
InChI Key LIPUQNPCPLDDBO-UHFFFAOYSA-N
Molecular Formula C8H15NS
12

4-Ethoxyphenyl isothiocyanate 97%, Thermo Scientific™

CAS: 3460-49-9 Molecular Formula: C9H9NOS Molecular Weight (g/mol): 179.237 InChI Key: REEKOMRZYJXXNR-UHFFFAOYSA-N Synonym: 4-ethoxyphenyl isothiocyanate,4-isothiocyanatophenetol,p-ethoxyphenyl isothiocyanate,1-ethoxy-4-isothiocyanato-benzene,benzene, 1-ethoxy-4-isothiocyanato,4-ethoxyphenylisothiocyanate,4-ethoxybenzenisothiocyanate,acmc-20amjc,pubchem9560,p-ethoxyphenylisothiocyanate PubChem CID: 77006 IUPAC Name: 1-ethoxy-4-isothiocyanatobenzene SMILES: CCOC1=CC=C(C=C1)N=C=S

PubChem CID 77006
CAS 3460-49-9
Molecular Weight (g/mol) 179.237
SMILES CCOC1=CC=C(C=C1)N=C=S
Synonym 4-ethoxyphenyl isothiocyanate,4-isothiocyanatophenetol,p-ethoxyphenyl isothiocyanate,1-ethoxy-4-isothiocyanato-benzene,benzene, 1-ethoxy-4-isothiocyanato,4-ethoxyphenylisothiocyanate,4-ethoxybenzenisothiocyanate,acmc-20amjc,pubchem9560,p-ethoxyphenylisothiocyanate
IUPAC Name 1-ethoxy-4-isothiocyanatobenzene
InChI Key REEKOMRZYJXXNR-UHFFFAOYSA-N
Molecular Formula C9H9NOS
13

Methyle3-isothiocyanatothiophene-2-carboxylate, 97%, Thermo Scientific™

CAS: 81321-10-0 Molecular Formula: C7H5NO2S2 Molecular Weight (g/mol): 199.24 MDL Number: MFCD00052589 InChI Key: RKBLURUDWDTMOB-UHFFFAOYSA-N Synonym: methyl 3-isothiocyanato-2-thiophenecarboxylate,3-isothiocyanato-2-thiophenecarboxylic acid methyl ester,2-thiophenecarboxylicacid, 3-isothiocyanato-, methyl ester,methyl 3-isoisothiocyanatothiophene-2-carboxylate PubChem CID: 2777461 IUPAC Name: methyl 3-isothiocyanatothiophene-2-carboxylate SMILES: COC(=O)C1=C(C=CS1)N=C=S

PubChem CID 2777461
CAS 81321-10-0
Molecular Weight (g/mol) 199.24
MDL Number MFCD00052589
SMILES COC(=O)C1=C(C=CS1)N=C=S
Synonym methyl 3-isothiocyanato-2-thiophenecarboxylate,3-isothiocyanato-2-thiophenecarboxylic acid methyl ester,2-thiophenecarboxylicacid, 3-isothiocyanato-, methyl ester,methyl 3-isoisothiocyanatothiophene-2-carboxylate
IUPAC Name methyl 3-isothiocyanatothiophene-2-carboxylate
InChI Key RKBLURUDWDTMOB-UHFFFAOYSA-N
Molecular Formula C7H5NO2S2
14

Benzyl isothiocyanate, 98%, Thermo Scientific Chemicals

CAS: 622-78-6 Molecular Formula: C8H7NS Molecular Weight (g/mol): 149.22 MDL Number: MFCD00004819 InChI Key: MDKCFLQDBWCQCV-UHFFFAOYSA-N Synonym: benzyl isothiocyanate,isothiocyanatomethyl benzene,benzyl mustard oil,benzylisothiocyanate,benzylsenfoel,tromacaps,tromalyt,urogran,isothiocyanic acid, benzyl ester,benzyl-isothiocyanate PubChem CID: 2346 ChEBI: CHEBI:17484 IUPAC Name: isothiocyanatomethylbenzene SMILES: C1=CC=C(C=C1)CN=C=S

PubChem CID 2346
CAS 622-78-6
Molecular Weight (g/mol) 149.22
ChEBI CHEBI:17484
MDL Number MFCD00004819
SMILES C1=CC=C(C=C1)CN=C=S
Synonym benzyl isothiocyanate,isothiocyanatomethyl benzene,benzyl mustard oil,benzylisothiocyanate,benzylsenfoel,tromacaps,tromalyt,urogran,isothiocyanic acid, benzyl ester,benzyl-isothiocyanate
IUPAC Name isothiocyanatomethylbenzene
InChI Key MDKCFLQDBWCQCV-UHFFFAOYSA-N
Molecular Formula C8H7NS
15

Methyle2-isothiocyanatobenzoate, 97%, Thermo Scientific™

CAS: 16024-82-1 Molecular Formula: C9H7NO2S Molecular Weight (g/mol): 193.22 MDL Number: MFCD00041062 InChI Key: UNXVHBOJSCWVCD-UHFFFAOYSA-N Synonym: 2-isothiocyanato-benzoic acid methyl ester,2-methoxycarbonylphenyl isothiocyanate,2-methoxycarbonyl phenyl isothiocyanate,benzoic acid,2-isothiocyanato-, methyl ester,benzoic acid, 2-isothiocyanato-, methyl ester,acmc-209dkr,methyl2-isothiocyanatobenzoate,methyl 2-isothiocyanato benzoate,methyl 2-isothiocyanatobenzenecarboxylate,2-isothiocyanatobenzoic acid methyl ester PubChem CID: 85243 IUPAC Name: methyl 2-isothiocyanatobenzoate SMILES: COC(=O)C1=CC=CC=C1N=C=S

PubChem CID 85243
CAS 16024-82-1
Molecular Weight (g/mol) 193.22
MDL Number MFCD00041062
SMILES COC(=O)C1=CC=CC=C1N=C=S
Synonym 2-isothiocyanato-benzoic acid methyl ester,2-methoxycarbonylphenyl isothiocyanate,2-methoxycarbonyl phenyl isothiocyanate,benzoic acid,2-isothiocyanato-, methyl ester,benzoic acid, 2-isothiocyanato-, methyl ester,acmc-209dkr,methyl2-isothiocyanatobenzoate,methyl 2-isothiocyanato benzoate,methyl 2-isothiocyanatobenzenecarboxylate,2-isothiocyanatobenzoic acid methyl ester
IUPAC Name methyl 2-isothiocyanatobenzoate
InChI Key UNXVHBOJSCWVCD-UHFFFAOYSA-N
Molecular Formula C9H7NO2S