Record Information
Version1.0
Creation date2010-04-08 22:11:37 UTC
Update date2015-07-20 23:14:05 UTC
Primary IDFDB015040
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePyrazinemethanethiol
DescriptionPyrazinemethanethiol belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Pyrazinemethanethiol is an extremely weak basic (essentially neutral) compound (based on its pKa). Pyrazinemethanethiol is a meaty and roasted in sugar syrup tasting compound.
CAS Number59021-02-2
Structure
Thumb
Synonyms
SynonymSource
2-(Mercaptomethyl)pyrazineHMDB
2-Mercaptomethyl-pyrazineHMDB
2-MercaptomethylpyrazineHMDB
2-PyrazinemethanethiolHMDB
Pyrazinylmethyl mercaptanHMDB
Pyrazine, 2-mercaptomethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility2.43 g/LALOGPS
logP0.77ALOGPS
logP-0.1ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.75ChemAxon
pKa (Strongest Basic)0.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.16 m³·mol⁻¹ChemAxon
Polarizability12.65 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H6N2S
IUPAC namepyrazin-2-ylmethanethiol
InChI IdentifierInChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2
InChI KeyVQFGDOHENLRPFB-UHFFFAOYSA-N
Isomeric SMILESSCC1=CN=CC=N1
Average Molecular Weight126.18
Monoisotopic Molecular Weight126.025168892
Classification
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazines
Alternative Parents
Substituents
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Alkylthiol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBp0.07 44-45°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 IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPyrazinemethanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-9200000000-5efd5bf63da495118c89Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-da6701422a8d2387f737Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-2d06f2a203219d35abe4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fk9-9100000000-485e822cc2d30379ca80Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-b56b114821f78619a46aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-4900000000-b7e71895bc474b3dad08Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00bc-9100000000-a3efa98db5dcfa33262dSpectrum
NMRNot Available
ChemSpider ID55976
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62145
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36186
CRC / DFC (Dictionary of Food Compounds) IDJXY40-Z:JXY40-Z
EAFUS ID2187
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1031461
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
roasted in sugar syrup
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  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