Showing Compound Benzyl methyl disulfide (FDB020373)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:59 UTC

Update date

2019-11-26 03:18:51 UTC

Primary ID

FDB020373

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Benzyl methyl disulfide

Description

Benzyl methyl 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. Benzyl methyl disulfide is a cabbage, green, and metallic tasting compound. Benzyl methyl disulfide has been detected, but not quantified in, a few different foods, such as cocoa and cocoa products, cocoa beans (Theobroma cacao), and nuts. This could make benzyl methyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Benzyl methyl disulfide.

CAS Number

699-10-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
[(Methyldisulfanyl)methyl]benzene	HMDB
[(methyldisulfanyl)methyl]benzene	biospider
[(Methyldisulphanyl)methyl]benzene	Generator
Benzyl methyl disulphide	Generator
Benzyldithiomethane	HMDB
Disulfide, benzyl methyl	HMDB
Disulfide, methyl phenylmethyl	HMDB
FEMA 3504	HMDB
Methyl benzyl disulfide	HMDB
Methyl phenylmethyl disulfide	HMDB

Showing 1 to 10 of 13 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.096 g/L	ALOGPS
logP	2.83	ALOGPS
logP	3.05	ChemAxon
logS	-3.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.73 m³·mol⁻¹	ChemAxon
Polarizability	18.75 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H10S2

IUPAC name

[(methyldisulfanyl)methyl]benzene

InChI Identifier

InChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

InChI Key

NWYGPVZOBBHKLI-UHFFFAOYSA-N

Isomeric SMILES

CSSCC1=CC=CC=C1

Average Molecular Weight

170.295

Monoisotopic Molecular Weight

170.0223917

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
Dialkyldisulfide
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

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Property	Value	Reference
Boiling Point	Bp0.2 66°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 56.42%; H 5.92%; S 37.66%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Benzyl methyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-c1cb11117a79d640d45a	Spectrum
Predicted GC-MS	Benzyl methyl 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	splash10-00di-3900000000-c44cabb1ee0883d23c0f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-7900000000-6d14c91312878f161afd	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-12d2672101f44fa56af4	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-6900000000-707ae5307f60ce98e1ff	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dm-9600000000-f1fd6845062cc25fb800	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9700000000-a5156683fbba1a04486f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-47d2029de8830d06652e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9500000000-4e1174a62dfe08cd0387	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-017e4830edf72dfd1d5c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00xs-4900000000-f1cfc925ab5940b2f2c8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-74bb5066a347a9572547	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-09e9bb32e1c8379b9786	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

12254

ChEMBL ID

CHEMBL95973

KEGG Compound ID

Not Available

Pubchem Compound ID

12779

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40590

CRC / DFC (Dictionary of Food Compounds) ID

MRH39-P:MRH39-P

EAFUS ID

2261

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

rw1036551

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

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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