Showing Compound S-Methyl benzenecarbothioate (FDB000883)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:45 UTC

Update date

2015-07-20 21:35:34 UTC

Primary ID

FDB000883

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

S-Methyl benzenecarbothioate

Description

S-Methyl benzenecarbothioate belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. S-Methyl benzenecarbothioate is a cabbage, garlic, and potato tasting compound. Based on a literature review very few articles have been published on S-Methyl benzenecarbothioate.

CAS Number

5925-68-8

Structure

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

Synonyms

Synonym	Source
S-Methyl benzenecarbothioic acid	Generator
(S)-Methyl thiobenzoate	HMDB
Benzenecarbothioic acid, S-methyl ester	HMDB
Benzoic acid, thio-, S-methyl ester	HMDB
Methyl thiobenzoate	HMDB
S-Ethyl benzothioate	HMDB
S-Methyl benzothioate	HMDB
S-Methyl thiobenzoate	HMDB
Thiobenzoic acid S-methyl ester	HMDB
(Methylsulphanyl)(phenyl)methanone	Generator
(s)-methyl thiobenzoate	biospider
(S)-Methyl thiobenzoic acid	Generator
Benzenecarbothioate, S-methyl ester	Generator
Benzenecarbothioic acid, s-methyl ester	biospider
Benzoic acid, thio-, s-methyl ester	biospider
Methylthiobenzoate	Generator
Methylthiobenzoic acid	MetaCyc
S-ethyl benzothioate	biospider
S-Ethyl benzothioic acid	Generator
S-Methyl benzenecarbothioate	db_source
Thiobenzoate methyl ester	Generator
Thiobenzoate methylthioester	Generator
Thiobenzoic acid methyl ester	MetaCyc
Thiobenzoic acid methylthioester	MetaCyc
Thiobenzoic acid s-methyl ester	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.77 g/L	ALOGPS
logP	1.9	ALOGPS
logP	2.73	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.38 m³·mol⁻¹	ChemAxon
Polarizability	15.92 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

C8H8OS

IUPAC name

(methylsulfanyl)(phenyl)methanone

InChI Identifier

InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

InChI Key

RQVWTMCUTHKGCM-UHFFFAOYSA-N

Isomeric SMILES

CSC(=O)C1=CC=CC=C1

Average Molecular Weight

152.214

Monoisotopic Molecular Weight

152.029585568

Classification

Description

Belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids and derivatives

Alternative Parents

Substituents

Thiobenzoic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Carbothioic s-ester
Thiocarboxylic acid ester
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 63.13%; H 5.30%; O 10.51%; S 21.07%	DFC
Melting Point	Not Available
Boiling Point	Bp 210-212°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	S-Methyl benzenecarbothioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-5900000000-5e9dc6a059c7a12d9ef3	Spectrum
Predicted GC-MS	S-Methyl benzenecarbothioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-Methyl benzenecarbothioate, 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	splash10-0udi-0900000000-521ea12724dd962af6b3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zfr-0900000000-36b0cf6c02124779321e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-8900000000-27f4f7a453d39d167cf3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udj-4900000000-3fdcfe6b902f9c6790ae	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-3900000000-2e40d5a9919b76d00c45	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6t-9700000000-2d5ff1223ff37153d328	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-fd577a59deb3d03b5d9f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-b5939739441e7cc5d91f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdi-9200000000-04dcc7209a14e11f8c67	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-6900000000-5c17e35c6be9d4ccb745	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9200000000-b8757edf2561156be1e3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002b-9000000000-89c1c99ef030e503d059	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

72278

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

80024

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29694

CRC / DFC (Dictionary of Food Compounds) ID

BLP55-Y:BLP57-A

EAFUS ID

2255

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

rw1543761

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

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
sulfurous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cabbage	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.
potato	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.