Record Information
Version1.0
Creation date2010-04-08 22:15:35 UTC
Update date2015-07-21 06:51:48 UTC
Primary IDFDB021269
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Pyridinemethanethiol
DescriptionFlavouring ingredient
CAS Number2044-73-7
Structure
Thumb
Synonyms
SynonymSource
2-(Mercaptomethyl)pyridineHMDB
2-(Thiomethyl)pyridineHMDB
2-PicolylthiolHMDB
2-PyridinylmethanethiolHMDB
2-Pyridinylmethyl mercaptanHMDB
2-Pyridylmethyl mercaptanHMDB
FEMA 3232HMDB
Pyridine-2-thiocarbinolHMDB
2-pyridylmethyl Mercaptanbiospider
Predicted Properties
PropertyValueSource
Water Solubility1.68 g/LALOGPS
logP1.46ALOGPS
logP1.11ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)9.76ChemAxon
pKa (Strongest Basic)4.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.32 m³·mol⁻¹ChemAxon
Polarizability13.32 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H7NS
IUPAC namepyridin-2-ylmethanethiol
InChI IdentifierInChI=1S/C6H7NS/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2
InChI KeySJIIDWBFRZACDQ-UHFFFAOYSA-N
Isomeric SMILESSCC1=CC=CC=N1
Average Molecular Weight125.191
Monoisotopic Molecular Weight125.029919919
Classification
Description belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 57.56%; H 5.64%; N 11.19%; S 25.61%DFC
Melting PointNot Available
Boiling PointBp10 87-89°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd25 1.15DFC
Refractive Indexn20D 1.5758DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9300000000-56dd41e193708efc5547View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-b5172d76d89286b372faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3900000000-998e757c99da0425586eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfs-9000000000-8549f58bf3440dc28e4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-1f2f1917492492f5c87fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-f710bcd94fa54b93e8c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05dl-9100000000-b3672d335b0654789b56View in MoNA
ChemSpider ID224560
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID256071
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41346
CRC / DFC (Dictionary of Food Compounds) IDNPL88-U:NPL88-U
EAFUS ID3261
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035641
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
  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.
beef
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference