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Showing Compound 2-(Methylthio)pyrazine (FDB011157)

Record Information
Version1.0
Creation date2010-04-08 22:09:30 UTC
Update date2015-07-20 22:38:27 UTC
Primary IDFDB011157
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-(Methylthio)pyrazine
Description2-(Methylthio)pyrazine 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. 2-(Methylthio)pyrazine is a chip, corn, and ether tasting compound. Based on a literature review a significant number of articles have been published on 2-(Methylthio)pyrazine.
CAS Number21948-70-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Methylsulfanyl-pyrazineChEMBL, HMDB
2-Methylsulphanyl-pyrazineGenerator, HMDB
(methylthio)-PyrazineHMDB
2-(Methylsulfanyl)pyrazineHMDB
FEMA 3231HMDB
methylthio PyrazineHMDB
Pyrazinyl methyl sulfideHMDB
2-(Methylsulphanyl)pyrazineGenerator
2-(Methylthio)pyrazinedb_source
Methylthio pyrazinebiospider
Pyrazine, (methylthio)-biospider
Predicted Properties
PropertyValueSource
Water Solubility34.2 g/LALOGPS
logP0.99ALOGPS
logP0.76ChemAxon
logS-0.57ALOGPS
pKa (Strongest Basic)0.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.82 m³·mol⁻¹ChemAxon
Polarizability12.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H6N2S
IUPAC name2-(methylsulfanyl)pyrazine
InChI IdentifierInChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3
InChI KeyKBPBOWBQRUXMFV-UHFFFAOYSA-N
Isomeric SMILESCSC1=CN=CC=N1
Average Molecular Weight126.18
Monoisotopic Molecular Weight126.025168892
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
  • Alkylarylthioether
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 47.59%; H 4.79%; N 22.20%; S 25.41%DFC
Melting PointMp 44-47°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP1.17YAMAGAMI,C ET AL. (1990A)
Experimental pKa0.48
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-(Methylthio)pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-9400000000-03ccff66d02cec75015bSpectrum
Predicted GC-MS2-(Methylthio)pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-48c40874cad6602c4f002016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-37df1848218f58c3c2862016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fk9-9100000000-b157a80453f0add5f0712016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-94e6e186d93292d6e1b52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9600000000-537fccfd70f6f36e56702016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9000000000-a90a7ee2939e0a8266262016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-ce01c3457f28ba653ca22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3900000000-eea732debd08691d46aa2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-7fabea1b13a9543892db2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-d9dfb646659c13644f9c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-6900000000-04a4c228a97c37bbf9fa2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zmi-9100000000-a582bac0ca6b01eae9682021-09-25View Spectrum
NMRNot Available
ChemSpider ID453496
ChEMBL IDCHEMBL94743
KEGG Compound IDNot Available
Pubchem Compound ID519907
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33152
CRC / DFC (Dictionary of Food Compounds) IDGBP25-A:GBP26-B
EAFUS ID3258
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1009241
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
corn
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chip
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ether
  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