Back to Compounds

Showing Compound Methyl phenyl sulfide (FDB012855)

Record Information
Version1.0
Creation date2010-04-08 22:10:24 UTC
Update date2019-11-26 03:07:44 UTC
Primary IDFDB012855
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl phenyl sulfide
DescriptionMethyl phenyl sulfide, also known as (1-thiaethyl)benzene or (methylthio)benzene, belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Methyl phenyl sulfide is a solvent, spicy, and toluene tasting compound. Methyl phenyl sulfide has been detected, but not quantified in, several different foods, such as coffee and coffee products, herbs and spices, arabica coffees (Coffea arabica), robusta coffees (Coffea canephora), and cereals and cereal products. This could make methyl phenyl sulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl phenyl sulfide.
CAS Number100-68-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(1-Thiaethyl)benzeneChEBI
(Methylthio)benzeneChEBI
1-Phenyl-1-thiaethaneChEBI
Methyl phenyl thioetherChEBI
MethylphenylsulfideChEBI
MethylthiobenzeneChEBI
Phenyl methyl sulfideChEBI
PhenylthiomethaneChEBI
MethylphenylsulphideGenerator
Phenyl methyl sulphideGenerator
Methyl phenyl sulphideGenerator
Methylsulfanyl-benzeneChEMBL, HMDB
Methylsulphanyl-benzeneGenerator, HMDB
(Methylsulfanyl)benzeneHMDB
(methylthio)-BenzeneHMDB
(methylthio)Benzene, 9ciHMDB
FEMA 3873HMDB
Methyl phenylsulfideHMDB
MethylmercaptobenzeneHMDB
Sulfide, methyl phenylHMDB
Sulfide, methyl phenyl (6ci,8ci)HMDB
thio-AnisoleHMDB
ThioanisolHMDB, MeSH
ThioanisoleHMDB
Methyl phenyl sulfideMeSH
(methylsulfanyl)benzenebiospider
(methylthio)benzenebiospider
(Methylthio)benzene, 9CIdb_source
Anisole, thio-biospider
Benzene, (methylthio)-biospider
Sulfide, methyl phenyl (6CI,8CI)biospider
Thio-anisoleHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.38 g/LALOGPS
logP2.86ALOGPS
logP2.6ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.82 m³·mol⁻¹ChemAxon
Polarizability13.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H8S
IUPAC name(methylsulfanyl)benzene
InChI IdentifierInChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
InChI KeyHNKJADCVZUBCPG-UHFFFAOYSA-N
Isomeric SMILESCSC1=CC=CC=C1
Average Molecular Weight124.203
Monoisotopic Molecular Weight124.034670946
Classification
Description Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAryl thioethers
Direct ParentAryl thioethers
Alternative Parents
Substituents
  • Aryl thioether
  • Thiophenol ether
  • Alkylarylthioether
  • Benzenoid
  • Monocyclic benzene moiety
  • Sulfenyl compound
  • Hydrocarbon derivative
  • 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
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 67.69%; H 6.49%; S 25.82%DFC
Melting PointFp -15°DFC
Boiling PointBp6 58-60°DFC
Experimental Water Solubility0.506 mg/mL at 25 oCSUZUKI,T et al.(1991)
Experimental logP2.74HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 1.05DFC
Refractive Indexn20D 1.5865DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSMethyl phenyl sulfide, non-derivatized, GC-MS Spectrumsplash10-0fk9-9500000000-e5cde2928e0b7e33c1ccSpectrum
GC-MSMethyl phenyl sulfide, non-derivatized, GC-MS Spectrumsplash10-0fk9-9500000000-e5cde2928e0b7e33c1ccSpectrum
Predicted GC-MSMethyl phenyl sulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9700000000-11fda9666ffc9c48ef85Spectrum
Predicted GC-MSMethyl phenyl sulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethyl phenyl sulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-7a2b7d600eac8b4321972017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-2e4e71ca972a8dbea03b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9100000000-914f8ae63ade7b0e82252017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00b9-9700000000-90cfe5bbf335721813fe2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-9500000000-64a9a8207ef6b8e75a122017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-98ccfcce7dba596c651a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-657e1439635c6222c9b52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4900000000-c3ab1655b883c8f684362021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-9000000000-d65947711d78df83feb22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-56c97b9074caec5428fb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-cc45e695f23bb26199e92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006t-9200000000-67be3f05fa6b536406342021-09-24View Spectrum
NMRNot Available
ChemSpider ID7239
ChEMBL IDCHEMBL192899
KEGG Compound IDNot Available
Pubchem Compound ID7520
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34448
CRC / DFC (Dictionary of Food Compounds) IDHMM72-H:HMM72-H
EAFUS ID2473
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1108231
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
toluene
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
solvent
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  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