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Showing Compound 2-Pyridinemethanethiol (FDB021269)

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
Description2-Pyridinemethanethiol 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. 2-Pyridinemethanethiol is a beef, meaty, and roasted tasting compound. Based on a literature review very few articles have been published on 2-Pyridinemethanethiol.
CAS Number2044-73-7
Structure
Thumb
MOLSDFPDBSMILESInChI
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
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 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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Pyridinemethanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-9300000000-56dd41e193708efc5547Spectrum
Predicted GC-MS2-Pyridinemethanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-b5172d76d89286b372fa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3900000000-998e757c99da0425586e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfs-9000000000-8549f58bf3440dc28e4f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-1f2f1917492492f5c87f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-f710bcd94fa54b93e8c32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05dl-9100000000-b3672d335b0654789b562016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-4900000000-3fdb219d3b526efc51e52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-312eadcaa9497ab2df342021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9000000000-b71f5d29e9923b61d6cd2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-3900000000-b9da197491ce988219d02021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-1b2d4b87ea86b532e1292021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9000000000-b864e8f6ffd93d6f82052021-09-25View Spectrum
NMRNot Available
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
Food Biomarker OntologyNot Available
VMH 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