6-cyano-5-sulfanylpyridine-2-carboxylic acid

C7H4N2O2S — CID 131210160

IUPAC6-cyano-5-sulfanylpyridine-2-carboxylic acid
SMILESN#Cc1nc(C(=O)O)ccc1S
InChIInChI=1S/C7H4N2O2S/c8-3-5-6(12)2-1-4(9-5)7(10)11/h1-2,12H,(H,10,11)
InChIKeyMORXIVOLPMBOPI-UHFFFAOYSA-N
MW180.19 g/mol
LogP0.94
Rot. Bonds1

About 6-cyano-5-sulfanylpyridine-2-carboxylic acid

6-cyano-5-sulfanylpyridine-2-carboxylic acid (PubChem CID 131210160) has the molecular formula C7H4N2O2S and a molecular weight of 180.19 g/mol. Its IUPAC name is 6-cyano-5-sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-cyano-5-sulfanylpyridine-2-carboxylic acid
PubChem CID131210160
Molecular FormulaC7H4N2O2S
Molecular Weight180.19 g/mol
Exact Mass180.00
IUPAC Name6-cyano-5-sulfanylpyridine-2-carboxylic acid
SMILESN#Cc1nc(C(=O)O)ccc1S
InChIInChI=1S/C7H4N2O2S/c8-3-5-6(12)2-1-4(9-5)7(10)11/h1-2,12H,(H,10,11)
InChIKeyMORXIVOLPMBOPI-UHFFFAOYSA-N
XLogP0.94
TPSA73.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-cyano-6-methylpyridine-2-carboxylic acid;ethane
CID 143901939
2-cyano-3-(hydroxymethyl)-6-sulfanylbenzoic acid
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6-cyano-N,5-dimethylpyridine-2-carboxamide
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3-(chloromethyl)-2-cyano-6-sulfanylbenzoic acid
CID 130775278
CID 91986542
CID 91986542
6H-pyrrolo[3,4-b]pyridine-2-carboxylic acid;hydrobromide
CID 162322622
6-thiocyanatopyridine-2-carboxylic acid
CID 4590638
5,6-difluoropyridine-2-carboxylic acid
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5-phenyldiazenyl-8-sulfanylquinoline-2-carboxylic acid
CID 154364142
2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 80568771
2-bromopyrimidine-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 6-cyano-5-sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 6-cyano-5-sulfanylpyridine-2-carboxylic acid (CID 131210160) is 6-cyano-5-sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-cyano-5-sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 6-cyano-5-sulfanylpyridine-2-carboxylic acid is N#Cc1nc(C(=O)O)ccc1S.
What is the InChIKey of 6-cyano-5-sulfanylpyridine-2-carboxylic acid?
The InChIKey is MORXIVOLPMBOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2S/c8-3-5-6(12)2-1-4(9-5)7(10)11/h1-2,12H,(H,10,11).
What are the key properties of 6-cyano-5-sulfanylpyridine-2-carboxylic acid?
6-cyano-5-sulfanylpyridine-2-carboxylic acid has a molecular weight of 180.19 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-5-sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 131210160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).