Record Information
Version1.0
Creation date2010-04-08 22:08:07 UTC
Update date2015-07-20 22:22:55 UTC
Primary IDFDB008501
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDiphenyl disulfide
DescriptionFlavouring 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.
CAS Number882-33-7
Structure
Thumb
Synonyms
SynonymSource
(Phenyldisulphanyl)benzeneGenerator
12-DiphenyldisulfaneHMDB
12-DiphenyldisulphaneHMDB
Diphenyl disulphideHMDB
1,1'-DithiodibenzeneHMDB
Biphenyl disulfideHMDB
DiphenyldisulfideHMDB
Disulfide diphenylHMDB
Disulfide, diphenylHMDB
DithiobisbenzeneHMDB
FEMA 3225HMDB
Phenyl disulfideHMDB
Phenyl disulfide, 8ciHMDB
Phenyldisulfanyl-benzeneHMDB
PhenyldithiobenzeneHMDB
Diphenyl disulfideMeSH
(Phenyldisulfanyl)benzeneHMDB
(phenyldisulfanyl)benzenebiospider
1,1'-dithiodibenzenebiospider
2-DiphenyldisulphaneGenerator
Phenyl disulfide, 8CIdb_source
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
Chemical FormulaC12H10S2
IUPAC name(phenyldisulfanyl)benzene
InChI IdentifierInChI=1S/C12H10S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H
InChI KeyGUUVPOWQJOLRAS-UHFFFAOYSA-N
Isomeric SMILESS(SC1=CC=CC=C1)C1=CC=CC=C1
Average Molecular Weight218.338
Monoisotopic Molecular Weight218.0223917
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
  • Organic disulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.01%; H 4.62%; S 29.37%DFC
Melting PointMp 62-63°DFC
Boiling PointBp15 192°DFC
Experimental Water SolubilityNot Available
Experimental logP4.41HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-4930000000-114dfaf5f4b91fdb223fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-9830000000-b8d959ffbb40a50bbd74View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-8950000000-606fa4f2d89db624bc13View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-4930000000-114dfaf5f4b91fdb223fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-9830000000-b8d959ffbb40a50bbd74View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-8950000000-606fa4f2d89db624bc13View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-016r-9460000000-dff376c92efa059c2accView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0290000000-4b09e98c2688ed8c9ec4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0190000000-50c6f5dc2449f5216e65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pc0-9500000000-8e47504e67d74081ffe3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-de3420950415685a9201View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0930000000-5f449604f0be64ddf20fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-1980000000-f6bccfb9ae3fe4233207View in MoNA
ChemSpider ID12861
ChEMBL IDCHEMBL462861
KEGG Compound IDNot Available
Pubchem Compound ID13436
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31823
CRC / DFC (Dictionary of Food Compounds) IDDMH75-T:DMH75-T
EAFUS ID3003
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1021211
SuperScent IDNot Available
Wikipedia IDDiphenyl_disulfide
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.
earthy
  1. 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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference