3-cyano-6-(propan-2-yl)-2-sulfanylpyridine-4-carboxylic acid

• ChemBase ID: 246419
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(c(cc(nc1S)C(C)C)C(=O)O)C#N
• Canonical SMILES: N#Cc1c(S)nc(cc1C(=O)O)C(C)C
• InChI: InChI=1S/C10H10N2O2S/c1-5(2)8-3-6(10(13)14)7(4-11)9(15)12-8/h3,5H,1-2H3,(H,12,15)(H,13,14)
• InChIKey: PAYFKGZXZLDWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-6-(propan-2-yl)-2-sulfanylpyridine-4-carboxylic acid
• IUPAC Traditional name: 3-cyano-6-isopropyl-2-sulfanylpyridine-4-carboxylic acid
• Synonyms: 3-cyano-6-isopropyl-2-mercaptoisonicotinic acid

Database IDs

• MDL Number: MFCD06660823
• PubChem SID: 164302329
• PubChem CID: 4961942

CALCULATED PROPERTIES

• Acid pKa: 3.453075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28792158
• LogD (pH = 7.4): -1.4146063
• Log P: 2.3318095
• Molar Refractivity: 58.9951 cm^3
• Polarizability: 22.134796 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%