2-sulfanylquinoline-4-carboxamide

• ChemBase ID: 253499
• Molecular Formular: C10H8N2OS
• Molecular Mass: 204.24832
• Monoisotopic Mass: 204.03573389
• SMILES: c1(C(=O)N)c2c(nc(c1)S)cccc2
• Canonical SMILES: Sc1nc2ccccc2c(c1)C(=O)N
• InChI: InChI=1S/C10H8N2OS/c11-10(13)7-5-9(14)12-8-4-2-1-3-6(7)8/h1-5H,(H2,11,13)(H,12,14)
• InChIKey: OKQISXFAPCTLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylquinoline-4-carboxamide
• IUPAC Traditional name: 2-sulfanylquinoline-4-carboxamide
• Synonyms: 2-mercaptoquinoline-4-carboxamide

Database IDs

• MDL Number: MFCD09040548
• PubChem SID: 164309409
• PubChem CID: 16227859

CALCULATED PROPERTIES

• Acid pKa: 7.824317
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6672006
• LogD (pH = 7.4): 1.5365353
• Log P: 1.6692054
• Molar Refractivity: 57.381 cm^3
• Polarizability: 22.841423 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.235

Product Information

• Purity: 95%