4,6,8-trimethylquinoline-2-thiol

• ChemBase ID: 232205
• Molecular Formular: C12H13NS
• Molecular Mass: 203.30332
• Monoisotopic Mass: 203.07687042
• SMILES: c12c(c(cc(n1)S)C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)cc(n2)S
• InChI: InChI=1S/C12H13NS/c1-7-4-9(3)12-10(5-7)8(2)6-11(14)13-12/h4-6H,1-3H3,(H,13,14)
• InChIKey: GZLWESBHRVYTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,8-trimethylquinoline-2-thiol
• IUPAC Traditional name: 4,6,8-trimethylquinoline-2-thiol
• Synonyms: 4,6,8-Trimethyl-quinoline-2-thiol

Database IDs

• MDL Number: MFCD04606970
• PubChem SID: 164288115
• PubChem CID: 2442311

CALCULATED PROPERTIES

• Acid pKa: 8.444935
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3583503
• LogD (pH = 7.4): 4.3228
• Log P: 4.3588295
• Molar Refractivity: 63.4262 cm^3
• Polarizability: 25.380337 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 4.369

Product Information

• Purity: 95%