Record Information
Version1.0
Creation date2010-04-08 22:15:15 UTC
Update date2019-11-26 03:19:26 UTC
Primary IDFDB020781
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl phenyl disulfide
DescriptionMethyl phenyl disulfide 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. Methyl phenyl disulfide is a pungent, radish, and turnup tasting compound. Methyl phenyl disulfide has been detected, but not quantified in, several different foods, such as beverages, cocoa and cocoa products, cocoa beans (Theobroma cacao), and herbs and spices. This could make methyl phenyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl phenyl disulfide.
CAS Number14173-25-2
Structure
Thumb
Synonyms
SynonymSource
Methyl phenyl disulphideGenerator
Disulfide, methyl phenylHMDB
FEMA 3872HMDB
Methyldisulfanyl-benzeneHMDB
(Methyldisulphanyl)benzeneGenerator
Predicted PropertiesNot Available
Chemical FormulaC7H8S2
IUPAC name
InChI IdentifierInChI=1S/C7H8S2/c1-8-9-7-5-3-2-4-6-7/h2-6H,1H3
InChI KeyLMSQHVXHZCNJEP-UHFFFAOYSA-N
Isomeric SMILESCSSC1=CC=CC=C1
Average Molecular Weight156.268
Monoisotopic Molecular Weight156.006741636
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
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.80%; H 5.16%; S 41.04%DFC
Melting PointNot Available
Boiling PointBp0.5 86°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn25D 1.6135DFC
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID75991
ChEMBL IDCHEMBL118504
KEGG Compound IDNot Available
Pubchem Compound ID84234
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40939
CRC / DFC (Dictionary of Food Compounds) IDMZW75-Y:MZW75-Y
EAFUS ID2466
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1047211
SuperScent IDNot Available
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
pungent
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
turnup
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
radish
  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