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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:41 UTC
Update Date2019-01-11 19:43:29 UTC
HMDB IDHMDB0031823
Secondary Accession Numbers
  • HMDB31823
Metabolite Identification
Common NameDiphenyl disulfide
DescriptionDiphenyl disulfide is a flavouring ingredient Diphenyl disulfide is the chemical compound with the formula [C6H5S]2. This colorless crystalline material is often abbreviated Ph2S2. It is one of the most popular organic disulfides used in organic synthesis. Minor contamination by thiophenol is responsible for the disagreeable odour associated with this compound
Structure
Data?1547235809
Synonyms
ValueSource
12-DiphenyldisulfaneChEMBL
12-DiphenyldisulphaneGenerator
Diphenyl disulphideGenerator
(Phenyldisulfanyl)benzeneHMDB
1,1'-DithiodibenzeneHMDB
Biphenyl disulfideHMDB
DiphenyldisulfideHMDB
Disulfide diphenylHMDB
Disulfide, diphenylHMDB
DithiobisbenzeneHMDB
FEMA 3225HMDB
Phenyl disulfideHMDB
Phenyl disulfide, 8ciHMDB
Phenyldisulfanyl-benzeneHMDB
PhenyldithiobenzeneHMDB
Chemical FormulaC12H10S2
Average Molecular Weight218.338
Monoisotopic Molecular Weight218.0223917
IUPAC Name(phenyldisulfanyl)benzene
Traditional Namediphenyl disulfide
CAS Registry Number882-33-7
SMILES
S(SC1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H10S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H
InChI KeyGUUVPOWQJOLRAS-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
  • Organic disulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point62 - 63 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP4.41Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0052 g/LALOGPS
logP4.51ALOGPS
logP4.57ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.46 m³·mol⁻¹ChemAxon
Polarizability22.82 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-4930000000-114dfaf5f4b91fdb223fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-9830000000-b8d959ffbb40a50bbd74JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-8950000000-606fa4f2d89db624bc13JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-4930000000-114dfaf5f4b91fdb223fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-9830000000-b8d959ffbb40a50bbd74JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-8950000000-606fa4f2d89db624bc13JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-016r-9460000000-dff376c92efa059c2accJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0290000000-4b09e98c2688ed8c9ec4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0190000000-50c6f5dc2449f5216e65JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pc0-9500000000-8e47504e67d74081ffe3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-de3420950415685a9201JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0930000000-5f449604f0be64ddf20fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-1980000000-f6bccfb9ae3fe4233207JSpectraViewer | 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 IDFDB008501
KNApSAcK IDNot Available
Chemspider ID12861
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiphenyl disulfide
METLIN IDNot Available
PubChem Compound13436
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.. .