Showing Compound Methyl phenyl disulfide (FDB020781)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:15 UTC

Update date

2019-11-26 03:19:26 UTC

Primary ID

FDB020781

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl phenyl disulfide

Description

Methyl phenyl disulfide belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Methyl phenyl disulfide is a pungent, radish, and turnup tasting compound. Methyl phenyl disulfide has been detected, but not quantified in, several different foods, such as beverages, cocoa and cocoa products, cocoa beans (Theobroma cacao), and herbs and spices. This could make methyl phenyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl phenyl disulfide.

CAS Number

14173-25-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Methyl phenyl disulphide	Generator
Disulfide, methyl phenyl	HMDB
FEMA 3872	HMDB
Methyldisulfanyl-benzene	HMDB
(Methyldisulphanyl)benzene	Generator

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	2.76	ALOGPS
logP	2.96	ChemAxon
logS	-2.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.8 m³·mol⁻¹	ChemAxon
Polarizability	16.42 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

C7H8S2

IUPAC name

(methyldisulfanyl)benzene

InChI Identifier

InChI=1S/C7H8S2/c1-8-9-7-5-3-2-4-6-7/h2-6H,1H3

InChI Key

LMSQHVXHZCNJEP-UHFFFAOYSA-N

Isomeric SMILES

CSSC1=CC=CC=C1

Average Molecular Weight

156.268

Monoisotopic Molecular Weight

156.006741636

Classification

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Organic disulfide
Sulfenyl compound
Hydrocarbon derivative
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant:

Theobroma cacao

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 53.80%; H 5.16%; S 41.04%	DFC
Melting Point	Not Available
Boiling Point	Bp0.5 86°	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	n25D 1.6135	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Methyl phenyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03dj-9800000000-36a5d8788d6ca5ce072b	Spectrum
Predicted GC-MS	Methyl phenyl disulfide, 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	splash10-0a4i-0900000000-13ae95c584bda3f7c31a	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-af45773832a5205ec807	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9200000000-801eb7c24cab7f417d78	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-4bbcf764b8887d5b2774	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-6900000000-f631a13b584df2e741b3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2900000000-cce58b0118a27a4a271c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0bvi-3900000000-b893177b47fed16ad8d1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1900000000-eada5b901edb1a998a49	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-1900000000-bdaaa5699eba7fab3ee8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-9604afb1cae23bc5502c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-9604afb1cae23bc5502c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-9604afb1cae23bc5502c	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

75991

ChEMBL ID

CHEMBL118504

KEGG Compound ID

Not Available

Pubchem Compound ID

84234

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40939

CRC / DFC (Dictionary of Food Compounds) ID

MZW75-Y:MZW75-Y

EAFUS ID

2466

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

rw1047211

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
pungent	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
turnup	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
radish	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.