6-methoxy-2-methylquinoline-4-thiol

• ChemBase ID: 120448
• Molecular Formular: C11H11NOS
• Molecular Mass: 205.27614
• Monoisotopic Mass: 205.05613498
• SMILES: c12c(nc(cc1S)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(S)cc(n2)C
• InChI: InChI=1S/C11H11NOS/c1-7-5-11(14)9-6-8(13-2)3-4-10(9)12-7/h3-6H,1-2H3,(H,12,14)
• InChIKey: SKSLXGCSDLWDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-methylquinoline-4-thiol
• IUPAC Traditional name: 6-methoxy-2-methylquinoline-4-thiol
• Synonyms: 6-methoxy-2-methylquinoline-4-thiol

Database IDs

• PubChem SID: 162214801
• PubChem CID: 762811

CALCULATED PROPERTIES

• Acid pKa: 6.1590714
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0797791
• LogD (pH = 7.4): 1.1459824
• Log P: 2.0697575
• Molar Refractivity: 59.0438 cm^3
• Polarizability: 24.30209 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true