Showing Compound 2-Methylbenzenethiol (FDB000804)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:43 UTC

Update date

2015-07-20 21:34:37 UTC

Primary ID

FDB000804

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methylbenzenethiol

Description

2-Methylbenzenethiol belongs to the class of organic compounds known as thiophenols. Thiophenols are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom. 2-Methylbenzenethiol is an egg, garlic, and meaty tasting compound. Based on a literature review very few articles have been published on 2-Methylbenzenethiol.

CAS Number

137-06-4

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
2-mercapto-Toluene	HMDB
2-Methyl-benzenethiol	HMDB
2-Methylphenylthiol	HMDB
2-Methylthiophenol	HMDB
2-Thiocresol	HMDB
2-Toluenethiol	HMDB
FEMA 3240	HMDB
O-Mercaptotoluene	HMDB
O-Methylbenzenethiol	HMDB
O-Methylthiophenol	HMDB
O-Thiocresol	HMDB
O-Toluenethiol	HMDB
O-Toluenethiol, 8ci	HMDB
O-Tolyl mercaptan	HMDB
O-Tolylmercaptan	HMDB
O-Tolylthiol	HMDB
Toluene-2-thiol	HMDB
2-Mercapto-toluene	HMDB
Benzenethiol, 2-methyl-	biospider
o-Mercaptotoluene	db_source
O-methylbenzenethiol	biospider
o-Methylthiophenol	db_source
o-Thiocresol	db_source
O-toluenethiol	biospider
o-Toluenethiol, 8CI	db_source
O-tolyl mercaptan	biospider
Toluene, 2-mercapto-	biospider
Toluenethiol, o-	biospider
Tolylmercaptan, o-	biospider
Tolylthiol, o-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	2.74	ALOGPS
logP	2.58	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	39.11 m³·mol⁻¹	ChemAxon
Polarizability	13.89 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H8S

IUPAC name

2-methylbenzene-1-thiol

InChI Identifier

InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

InChI Key

LXUNZSDDXMPKLP-UHFFFAOYSA-N

Isomeric SMILES

CC1=C(S)C=CC=C1

Average Molecular Weight

124.203

Monoisotopic Molecular Weight

124.034670946

Classification

Description

Belongs to the class of organic compounds known as thiophenols. Thiophenols are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Thiophenols

Sub Class

Not Available

Direct Parent

Thiophenols

Alternative Parents

Substituents

Thiophenol
Toluene
Monocyclic benzene moiety
Arylthiol
Hydrocarbon derivative
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 67.69%; H 6.49%; S 25.82%	DFC
Melting Point	Mp 15°	DFC
Boiling Point	Bp50 106°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	pKa 6.64 (26°)	DFC
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 1.04	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Methylbenzenethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9500000000-42c0db92043b36dd0db8	Spectrum
Predicted GC-MS	2-Methylbenzenethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Methylbenzenethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-3b29c55bbea0764beabf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-3900000000-18ba2e638a0aa2cc4435	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-9000000000-0fc8c7434c9a46b11bce	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-842787de65332c2ddc0e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-9bf6eabb2679c9af8e18	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-5900000000-f1075b664c056046386b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-56c97b9074caec5428fb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-2900000000-4007f01cdfce54376863	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05ai-9100000000-18340849fc059f961c9a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-9500000000-15dc0d9a813ca8907d91	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-f2efaf30c8d5b3e0f705	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-34490584eadb7b301d24	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

21105999

ChEMBL ID

CHEMBL3182595

KEGG Compound ID

Not Available

Pubchem Compound ID

8712

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29634

CRC / DFC (Dictionary of Food Compounds) ID

BHV64-C:BHV64-C

EAFUS ID

3686

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1020261

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Eafus: 2544

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
meaty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
egg	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rubber	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.