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Showing Compound Benzyl methyl disulfide (FDB020373)

Record Information
Version1.0
Creation date2010-04-08 22:14:59 UTC
Update date2019-11-26 03:18:51 UTC
Primary IDFDB020373
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBenzyl methyl disulfide
DescriptionBenzyl 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 Number699-10-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Benzyl methyl disulphideGenerator
BenzyldithiomethaneHMDB
Disulfide, benzyl methylHMDB
Disulfide, methyl phenylmethylHMDB
FEMA 3504HMDB
Methyl benzyl disulfideHMDB
Methyl phenylmethyl disulfideHMDB
Methyl phenylmethyl disulfide, 9ciHMDB
Nonsymmetrical disulfide analogHMDB
[(Methyldisulfanyl)methyl]benzeneHMDB
[(Methyldisulphanyl)methyl]benzeneGenerator
[(methyldisulfanyl)methyl]benzenebiospider
Methyl phenylmethyl disulfide, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.096 g/LALOGPS
logP2.83ALOGPS
logP3.05ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.73 m³·mol⁻¹ChemAxon
Polarizability18.75 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H10S2
IUPAC name[(methyldisulfanyl)methyl]benzene
InChI IdentifierInChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChI KeyNWYGPVZOBBHKLI-UHFFFAOYSA-N
Isomeric SMILESCSSCC1=CC=CC=C1
Average Molecular Weight170.295
Monoisotopic Molecular Weight170.0223917
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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Dialkyldisulfide
  • Organic disulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 56.42%; H 5.92%; S 37.66%DFC
Melting PointNot Available
Boiling PointBp0.2 66°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn24D 1.5996DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSBenzyl methyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9100000000-c1cb11117a79d640d45aSpectrum
Predicted GC-MSBenzyl methyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3900000000-c44cabb1ee0883d23c0f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-7900000000-6d14c91312878f161afd2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-12d2672101f44fa56af42016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-6900000000-707ae5307f60ce98e1ff2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dm-9600000000-f1fd6845062cc25fb8002016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9700000000-a5156683fbba1a04486f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-47d2029de8830d06652e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9500000000-4e1174a62dfe08cd03872021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-017e4830edf72dfd1d5c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xs-4900000000-f1cfc925ab5940b2f2c82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-74bb5066a347a95725472021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-09e9bb32e1c8379b97862021-09-23View Spectrum
NMRNot Available
ChemSpider ID12254
ChEMBL IDCHEMBL95973
KEGG Compound IDNot Available
Pubchem Compound ID12779
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40590
CRC / DFC (Dictionary of Food Compounds) IDMRH39-P:MRH39-P
EAFUS ID2261
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036551
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cabbage
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference