3-cyano-2-sulfanyl-6-(thiophen-2-yl)pyridine-4-carboxylic acid

• ChemBase ID: 246433
• Molecular Formular: C11H6N2O2S2
• Molecular Mass: 262.30754
• Monoisotopic Mass: 261.98706944
• SMILES: c1(c(cc(nc1S)c1sccc1)C(=O)O)C#N
• Canonical SMILES: N#Cc1c(S)nc(cc1C(=O)O)c1cccs1
• InChI: InChI=1S/C11H6N2O2S2/c12-5-7-6(11(14)15)4-8(13-10(7)16)9-2-1-3-17-9/h1-4H,(H,13,16)(H,14,15)
• InChIKey: BIPPXAOFXDULFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-2-sulfanyl-6-(thiophen-2-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-cyano-2-sulfanyl-6-(thiophen-2-yl)pyridine-4-carboxylic acid
• Synonyms: 3-cyano-2-mercapto-6-thien-2-ylisonicotinic acid

Database IDs

• MDL Number: MFCD06660825
• PubChem SID: 164302343
• PubChem CID: 4961944

CALCULATED PROPERTIES

• Acid pKa: 3.4422908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.713026
• LogD (pH = 7.4): -0.9783454
• Log P: 2.7671409
• Molar Refractivity: 66.8563 cm^3
• Polarizability: 26.285522 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%