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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:38 UTC
Update Date2019-07-23 06:10:15 UTC
HMDB IDHMDB0032077
Secondary Accession Numbers
  • HMDB32077
Metabolite Identification
Common NameDibenzyl disulfide
DescriptionDibenzyl disulfide is a flavouring ingredien
Structure
Data?1563862215
Synonyms
ValueSource
1,1'-[Dithiobis(methylene)]dibenzeneChEBI
1,4-Diphenyl-2,3-dithiabutaneChEBI
1,4-Diphenyl-2,3-dithiobutaneChEBI
alpha-(benzyldithio)TolueneChEBI
BDSChEBI
Benzyl bisulfideChEBI
Benzyl disulfideChEBI
Bis(phenylmethyl) disulfideChEBI
Di(phenylmethyl) disulfideChEBI
Dibenzyl disulphideChEBI
a-(benzyldithio)TolueneGenerator
α-(benzyldithio)tolueneGenerator
Benzyl bisulphideGenerator
Benzyl disulphideGenerator
Bis(phenylmethyl) disulphideGenerator
Di(phenylmethyl) disulphideGenerator
4,4'-Biphenyldiglyoxal disodium bisulfiteHMDB
Aliphatic disulfide analogHMDB
Benzyl disulfide (8ci)HMDB
Benzyl disulfide, 8ciHMDB
Benzyldisulfanyl-methyl-benzeneHMDB
BenzyldisulfideHMDB
Bis(phenylmethyl) disulfide, 9ciHMDB
Di(phenylmethyl)disulfideHMDB
DibenzyldisulfidHMDB
Diphenylmethyl disulfideHMDB
Disulfide, bis(phenylmethyl)HMDB
Disulfide, dibenzylHMDB
FEMA 3617HMDB
Ghl.PD_Mitscher_leg0.312HMDB
[(Benzyldisulfanyl)methyl]benzeneHMDB
Chemical FormulaC14H14S2
Average Molecular Weight246.391
Monoisotopic Molecular Weight246.053691828
IUPAC Name[(benzyldisulfanyl)methyl]benzene
Traditional Namedisulfide, bis(phenylmethyl)
CAS Registry Number150-60-7
SMILES
C(SSCC1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C14H14S2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChI KeyGVPWHKZIJBODOX-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 Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point71 - 72 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00091 g/LALOGPS
logP4.6ALOGPS
logP4.75ChemAxon
logS-5.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity76.32 m³·mol⁻¹ChemAxon
Polarizability28.05 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-0006-9200000000-00a30e0584d6428ee822JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3390000000-f59d81458fc1ef0de4c8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006y-5930000000-0067ec6f662c5b00a72eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-61961c7a535d813c6dc4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-2690000000-192bf723798a6881d302JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2910000000-e3c258f535defe38ea38JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9300000000-abe1d028e0370838cc8aJSpectraViewer | 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 IDFDB008792
KNApSAcK IDC00037046
Chemspider ID8662
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9012
PDB IDNot Available
ChEBI ID72752
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.. .