6-bromo-2-methylquinoline-4-thiol

• ChemBase ID: 120529
• Molecular Formular: C10H8BrNS
• Molecular Mass: 254.14622
• Monoisotopic Mass: 252.95608226
• SMILES: c12c(nc(cc1S)C)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)c(S)cc(n2)C
• InChI: InChI=1S/C10H8BrNS/c1-6-4-10(13)8-5-7(11)2-3-9(8)12-6/h2-5H,1H3,(H,12,13)
• InChIKey: DYQVZEHXIGKYHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214882
• PubChem CID: 790334

CALCULATED PROPERTIES

• Acid pKa: 5.668129
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.905191
• LogD (pH = 7.4): 1.8636848
• Log P: 3.1242304
• Molar Refractivity: 60.2034 cm^3
• Polarizability: 24.416328 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true