2-Pyridinethiol-1-oxide, sodium salt

General Information

Mainterm	2-Pyridinethiol-1-oxide, sodium salt
CAS Reg.No.(or other ID)	3811-73-2
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	19658
IUPAC Name	sodium;1-oxidopyridine-2-thione
InChI	InChI=1S/C5H4NOS.Na/c7-6-4-2-1-3-5(6)8;/h1-4H;/q-1;+1
InChI Key	XNRNJIIJLOFJEK-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=S)N(C=C1)[O-].[Na+]
Molecular Formula	C5H4NNaOS
Wikipedia	pyrithione sodium

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	149.143
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	162.0
CACTVS Substructure Key Fingerprint	A A A D c Y B i I C B A A A A A A A A A A A A A A A A A A A A A A A A g A A A A A A A A A A A A A A A A H A Q E A A A A C A D B Q A Q A A A I Q A A C E A C B G Q A C A A A A A A g g o C A A I A A A I A A A A A Q A A A A A A A A A A g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	58.4
Monoisotopic Mass	148.991
Exact Mass	148.991
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Hydropyridines
Intermediate Tree Nodes	Not available
Direct Parent	Dihydropyridines
Alternative Parents	Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Thiolactams Organic sodium salts Heteroaromatic compounds Azacyclic compounds Organosulfur compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Dihydropyridine - Heteroaromatic compound - Thiolactam - 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
Description	This compound belongs to the class of organic compounds known as dihydropyridines. These are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds.

From ClassyFire