4-methylquinoline-2-thiol

• ChemBase ID: 121992
• Molecular Formular: C10H9NS
• Molecular Mass: 175.25016
• Monoisotopic Mass: 175.04557029
• SMILES: n1c(cc(c2c1cccc2)C)S
• Canonical SMILES: Sc1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C10H9NS/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12)
• InChIKey: OJOPTXKXKPMMGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylquinoline-2-thiol
• IUPAC Traditional name: 4-methylquinoline-2-thiol
• Synonyms: 4-methylquinoline-2-thiol; 4-Methyl-quinoline-2-thiol

Database IDs

• CAS Number: 4437-65-4
• MDL Number: MFCD00461554
• PubChem SID: 162216345
• PubChem CID: 722350

CALCULATED PROPERTIES

• Acid pKa: 8.266181
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3312669
• LogD (pH = 7.4): 3.2787838
• Log P: 3.3319867
• Molar Refractivity: 53.3438 cm^3
• Polarizability: 21.854132 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.751

Product Information

• Purity: 95%