4-sulfidopyridine-3-carboxylate

C6H3NO2S-2 — CID 6946725

IUPAC4-sulfidopyridine-3-carboxylate
SMILESO=C([O-])c1cnccc1[S-]
InChIInChI=1S/C6H5NO2S/c8-6(9)4-3-7-2-1-5(4)10/h1-3H,(H,7,10)(H,8,9)/p-2
InChIKeyQXGWKRJJEODSIZ-UHFFFAOYSA-L
MW153.16 g/mol
LogP-0.65
Rot. Bonds1

About 4-sulfidopyridine-3-carboxylate

4-sulfidopyridine-3-carboxylate (PubChem CID 6946725) has the molecular formula C6H3NO2S-2 and a molecular weight of 153.16 g/mol. Its IUPAC name is 4-sulfidopyridine-3-carboxylate.

Molecular Properties

Compound Name4-sulfidopyridine-3-carboxylate
PubChem CID6946725
Molecular FormulaC6H3NO2S-2
Molecular Weight153.16 g/mol
Exact Mass152.99
IUPAC Name4-sulfidopyridine-3-carboxylate
SMILESO=C([O-])c1cnccc1[S-]
InChIInChI=1S/C6H5NO2S/c8-6(9)4-3-7-2-1-5(4)10/h1-3H,(H,7,10)(H,8,9)/p-2
InChIKeyQXGWKRJJEODSIZ-UHFFFAOYSA-L
XLogP-0.65
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 4-sulfidopyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxypyridine-3-carboxylate
CID 26119064
potassium 4-(2-hydroxyethyl)pyridine-3-carboxylate
CID 142681669
methane;2-sulfidobenzoate;tin(2+)
CID 101376213
3-(trifluoromethyl)pyridine-4-carboxylate
CID 26986367
isoquinoline-8-carboxylate
CID 86306452
4-(2,2-dimethylpropanoylamino)pyridine-3-carboxylate
CID 6932609
sodium;ethane;mercury(2+);2-sulfidobenzoate
CID 170839272
4-methylpyridine-3-carbonyl chloride
CID 22386188
pyridine-3,4-dicarboxylic acid;dihydrochloride
CID 70421739
nickel(2+);phthalate
CID 15798393
methyl 4-methylpyridine-3-carboxylate
CID 10877301
4-hydroxy-1-(4-methyl-3-pyridinyl)butan-1-one
CID 106677539

Frequently Asked Questions

What is the IUPAC name of 4-sulfidopyridine-3-carboxylate?
The IUPAC name of 4-sulfidopyridine-3-carboxylate (CID 6946725) is 4-sulfidopyridine-3-carboxylate.
What is the SMILES notation for 4-sulfidopyridine-3-carboxylate?
The canonical SMILES for 4-sulfidopyridine-3-carboxylate is O=C([O-])c1cnccc1[S-].
What is the InChIKey of 4-sulfidopyridine-3-carboxylate?
The InChIKey is QXGWKRJJEODSIZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H5NO2S/c8-6(9)4-3-7-2-1-5(4)10/h1-3H,(H,7,10)(H,8,9)/p-2.
What are the key properties of 4-sulfidopyridine-3-carboxylate?
4-sulfidopyridine-3-carboxylate has a molecular weight of 153.16 g/mol, XLogP of -0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfidopyridine-3-carboxylate is sourced from PubChem (CID 6946725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).