Record Information
Version1.0
Creation date2010-04-08 22:08:15 UTC
Update date2015-07-20 22:26:18 UTC
Primary IDFDB008792
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDibenzyl disulfide
DescriptionFlavouring ingredient
CAS Number150-60-7
Structure
Thumb
Synonyms
SynonymSource
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
[(benzyldisulfanyl)methyl]benzenebiospider
α-(benzyldithio)toluenebiospider
1,1'-[dithiobis(methylene)]dibenzenebiospider
Alpha-(benzyldithio)toluenebiospider
Benzyl disulfide (8CI)biospider
Benzyl disulfide, 8CIdb_source
Bis(phenylmethyl) disulfide, 9CIdb_source
ghl.PD_Mitscher_leg0.312biospider
α-(benzyldithio)tolueneGenerator
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
Chemical FormulaC14H14S2
IUPAC name[(benzyldisulfanyl)methyl]benzene
InChI IdentifierInChI=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
Isomeric SMILESC(SSCC1=CC=CC=C1)C1=CC=CC=C1
Average Molecular Weight246.391
Monoisotopic Molecular Weight246.053691828
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.25%; H 5.73%; S 26.03%DFC
Melting PointMp 71-72°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data279 (e 340) (MeOH)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-00a30e0584d6428ee822View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3390000000-f59d81458fc1ef0de4c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006y-5930000000-0067ec6f662c5b00a72eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-61961c7a535d813c6dc4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-2690000000-192bf723798a6881d302View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2910000000-e3c258f535defe38ea38View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9300000000-abe1d028e0370838cc8aView in MoNA
ChemSpider ID8662
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID9012
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32077
CRC / DFC (Dictionary of Food Compounds) IDDXQ52-C:DXQ52-C
EAFUS ID318
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00037046
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1011651
SuperScent ID9012
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
smoky
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  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.
caramel
  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