ContaminantDB: 2-Pyridinethiol, 1-oxide, sodium salt

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:50:24 UTC

Update Date

2016-11-09 01:14:31 UTC

Accession Number

CHEM012142

Identification

Common Name

2-Pyridinethiol, 1-oxide, sodium salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium (1-oxo-1-pyridin-2-yl)sulphanide	Generator
Sodium omadine	ChEMBL
AL02725	ChEMBL
Sodium;1-oxidopyridin-1-ium-2-thiolic acid	Generator
Sodium (1-oxo-1λ⁵-pyridin-2-yl)sulphanide	Generator

Chemical Formula

C₅H₄NNaOS

Average Molecular Mass

149.140 g/mol

Monoisotopic Mass

148.991 g/mol

CAS Registry Number

3811-73-2

IUPAC Name

sodium (1-oxo-1λ⁵-pyridin-2-yl)sulfanide

Traditional Name

sodium (1-oxo-1λ⁵-pyridin-2-yl)sulfanide

SMILES

[Na+].[S-]C1=CC=CC=N1=O

InChI Identifier

InChI=1S/C5H5NOS.Na/c7-6-4-2-1-3-5(6)8;/h1-4,8H;/q;+1/p-1

InChI Key

WNGMMIYXPIAYOB-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyridinium derivatives. Pyridinium derivatives are compounds containing a pyridinium ring, which is the cationic form of pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinium derivatives

Direct Parent

Pyridinium derivatives

Alternative Parents

Substituents

Pyridinium
Heteroaromatic compound
Azacycle
Organic alkali metal salt
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organosulfur compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	6.45 g/L	ALOGPS
logP	-0.28	ALOGPS
logP	0.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	4.97	ChemAxon
pKa (Strongest Basic)	-0.065	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	31.98 m³·mol⁻¹	ChemAxon
Polarizability	11.85 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0900000000-f2436ccbb1b70f8d38e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5a-9600000000-715229156690c5a6e2f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0i01-9100000000-26fea6b79bde5bb3029a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-ccac55cbeee1170964d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1900000000-51476897677ffcfdbc4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9100000000-5ae71b2d0a710f9236c8	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

1569

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-Pyridinethiol, 1-oxide, sodium salt (CHEM012142)

Structure for CHEM012142: 2-Pyridinethiol, 1-oxide, sodium salt