2-cyano-6-sulfanylidene-1H-pyridine-4-carboxylic acid

C7H4N2O2S — CID 131143689

IUPAC2-cyano-6-sulfanylidene-1H-pyridine-4-carboxylic acid
SMILESN#Cc1cc(C(=O)O)cc(=S)[nH]1
InChIInChI=1S/C7H4N2O2S/c8-3-5-1-4(7(10)11)2-6(12)9-5/h1-2H,(H,9,12)(H,10,11)
InChIKeyGLDNPRNUZVTPBN-UHFFFAOYSA-N
MW180.19 g/mol
LogP1.31
Rot. Bonds1

About 2-cyano-6-sulfanylidene-1H-pyridine-4-carboxylic acid

2-cyano-6-sulfanylidene-1H-pyridine-4-carboxylic acid (PubChem CID 131143689) has the molecular formula C7H4N2O2S and a molecular weight of 180.19 g/mol. Its IUPAC name is 2-cyano-6-sulfanylidene-1H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-cyano-6-sulfanylidene-1H-pyridine-4-carboxylic acid
PubChem CID131143689
Molecular FormulaC7H4N2O2S
Molecular Weight180.19 g/mol
Exact Mass180.00
IUPAC Name2-cyano-6-sulfanylidene-1H-pyridine-4-carboxylic acid
SMILESN#Cc1cc(C(=O)O)cc(=S)[nH]1
InChIInChI=1S/C7H4N2O2S/c8-3-5-1-4(7(10)11)2-6(12)9-5/h1-2H,(H,9,12)(H,10,11)
InChIKeyGLDNPRNUZVTPBN-UHFFFAOYSA-N
XLogP1.31
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-6-sulfanylidene-1H-pyridine-4-carbonyl chloride
CID 131009195
5-cyano-1H-pyrrole-2-carboxylic acid
CID 55302753
5-carbonocyanidoylbenzene-1,3-dicarboxylic acid
CID 166846942
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid
CID 70203209
3,4-diamino-5-cyanobenzoic acid
CID 131052899
3-cyano-4,5-difluorobenzoic acid
CID 105440371
3-tert-butyl-5-cyanobenzoic acid
CID 24729629
5-cyano-N-hydroxy-1H-pyrrole-3-carboxamide
CID 130738525

Frequently Asked Questions

What is the IUPAC name of 2-cyano-6-sulfanylidene-1H-pyridine-4-carboxylic acid?
The IUPAC name of 2-cyano-6-sulfanylidene-1H-pyridine-4-carboxylic acid (CID 131143689) is 2-cyano-6-sulfanylidene-1H-pyridine-4-carboxylic acid.
What is the SMILES notation for 2-cyano-6-sulfanylidene-1H-pyridine-4-carboxylic acid?
The canonical SMILES for 2-cyano-6-sulfanylidene-1H-pyridine-4-carboxylic acid is N#Cc1cc(C(=O)O)cc(=S)[nH]1.
What is the InChIKey of 2-cyano-6-sulfanylidene-1H-pyridine-4-carboxylic acid?
The InChIKey is GLDNPRNUZVTPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2S/c8-3-5-1-4(7(10)11)2-6(12)9-5/h1-2H,(H,9,12)(H,10,11).
What are the key properties of 2-cyano-6-sulfanylidene-1H-pyridine-4-carboxylic acid?
2-cyano-6-sulfanylidene-1H-pyridine-4-carboxylic acid has a molecular weight of 180.19 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-6-sulfanylidene-1H-pyridine-4-carboxylic acid is sourced from PubChem (CID 131143689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).