2-methylquinoline-4-thiol

• ChemBase ID: 120451
• Molecular Formular: C10H9NS
• Molecular Mass: 175.25016
• Monoisotopic Mass: 175.04557029
• SMILES: n1c2c(c(cc1C)S)cccc2
• Canonical SMILES: Cc1cc(S)c2c(n1)cccc2
• InChI: InChI=1S/C10H9NS/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-6H,1H3,(H,11,12)
• InChIKey: FQKLIBNGRKRDCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214804
• PubChem CID: 940263

CALCULATED PROPERTIES

• Acid pKa: 6.4055495
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2765348
• LogD (pH = 7.4): 1.4529781
• Log P: 2.3554778
• Molar Refractivity: 52.5806 cm^3
• Polarizability: 21.842226 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true