3-cyano-6-cyclopropyl-2-sulfanylidene-1,2-dihydropyridine-4-carboxylic acid

• ChemBase ID: 255824
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: c1(c(cc([nH]c1=S)C1CC1)C(=O)O)C#N
• Canonical SMILES: N#Cc1c(=S)[nH]c(cc1C(=O)O)C1CC1
• InChI: InChI=1S/C10H8N2O2S/c11-4-7-6(10(13)14)3-8(5-1-2-5)12-9(7)15/h3,5H,1-2H2,(H,12,15)(H,13,14)
• InChIKey: JODNYZGIGVLZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-6-cyclopropyl-2-sulfanylidene-1,2-dihydropyridine-4-carboxylic acid
• IUPAC Traditional name: 3-cyano-6-cyclopropyl-2-sulfanylidene-1H-pyridine-4-carboxylic acid
• Synonyms: 3-cyano-6-cyclopropyl-2-sulfanylidene-1,2-dihydropyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06660824
• PubChem SID: 164311734
• PubChem CID: 4961943

CALCULATED PROPERTIES

• Acid pKa: 1.2559915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6733913
• LogD (pH = 7.4): -2.7495496
• Log P: 0.779486
• Molar Refractivity: 60.1015 cm^3
• Polarizability: 22.157808 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 0.214

Product Information

• Purity: 95%