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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:09:03 UTC
Update Date2019-01-11 19:59:21 UTC
HMDB IDHMDB0040590
Secondary Accession Numbers
  • HMDB40590
Metabolite Identification
Common NameBenzyl methyl disulfide
DescriptionBenzyl methyl disulfide is found in cocoa and cocoa products. Benzyl methyl disulfide is present in cocoa and roasted peanut. Benzyl methyl disulfide is a flavouring ingredient.
Structure
Data?1547236761
Synonyms
ValueSource
Benzyl methyl disulphideHMDB
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
Chemical FormulaC8H10S2
Average Molecular Weight170.295
Monoisotopic Molecular Weight170.0223917
IUPAC Name[(methyldisulfanyl)methyl]benzene
Traditional Namedisulfide, methyl phenylmethyl
CAS Registry Number699-10-5
SMILES
CSSCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChI KeyNWYGPVZOBBHKLI-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-c1cb11117a79d640d45aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3900000000-c44cabb1ee0883d23c0fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-7900000000-6d14c91312878f161afdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-12d2672101f44fa56af4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-6900000000-707ae5307f60ce98e1ffJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dm-9600000000-f1fd6845062cc25fb800JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9700000000-a5156683fbba1a04486fJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020373
KNApSAcK IDNot Available
Chemspider ID12254
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12779
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .