Showing Compound 2-Pyridinemethanethiol (FDB021269)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:35 UTC

Update date

2015-07-21 06:51:48 UTC

Primary ID

FDB021269

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Pyridinemethanethiol

Description

2-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 Number

2044-73-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-(Mercaptomethyl)pyridine	HMDB
2-(Thiomethyl)pyridine	HMDB
2-Picolylthiol	HMDB
2-Pyridinylmethanethiol	HMDB
2-Pyridinylmethyl mercaptan	HMDB
2-Pyridylmethyl mercaptan	HMDB
FEMA 3232	HMDB
Pyridine-2-thiocarbinol	HMDB
2-pyridylmethyl Mercaptan	biospider

Predicted Properties

Property	Value	Source
Water Solubility	1.68 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1.11	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	36.32 m³·mol⁻¹	ChemAxon
Polarizability	13.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H7NS

IUPAC name

pyridin-2-ylmethanethiol

InChI Identifier

InChI=1S/C6H7NS/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2

InChI Key

SJIIDWBFRZACDQ-UHFFFAOYSA-N

Isomeric SMILES

SCC1=CC=CC=N1

Average Molecular Weight

125.191

Monoisotopic Molecular Weight

125.029919919

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines 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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 57.56%; H 5.64%; N 11.19%; S 25.61%	DFC
Melting Point	Not Available
Boiling Point	Bp10 87-89°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d25 1.15	DFC
Refractive Index	n20D 1.5758	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Pyridinemethanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002f-9300000000-56dd41e193708efc5547	Spectrum
Predicted GC-MS	2-Pyridinemethanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-b5172d76d89286b372fa	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-3900000000-998e757c99da0425586e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfs-9000000000-8549f58bf3440dc28e4f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-1f2f1917492492f5c87f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-f710bcd94fa54b93e8c3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05dl-9100000000-b3672d335b0654789b56	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-4900000000-3fdb219d3b526efc51e5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-312eadcaa9497ab2df34	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9000000000-b71f5d29e9923b61d6cd	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-3900000000-b9da197491ce988219d0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-1b2d4b87ea86b532e129	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-b864e8f6ffd93d6f8205	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

224560

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

256071

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41346

CRC / DFC (Dictionary of Food Compounds) ID

NPL88-U:NPL88-U

EAFUS ID

3261

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1035641

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
roasted	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
beef	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.