4,8-dimethylquinoline-2-thiol

• ChemBase ID: 234177
• Molecular Formular: C11H11NS
• Molecular Mass: 189.27674
• Monoisotopic Mass: 189.06122036
• SMILES: c12nc(cc(c1cccc2C)C)S
• Canonical SMILES: Sc1cc(C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C11H11NS/c1-7-4-3-5-9-8(2)6-10(13)12-11(7)9/h3-6H,1-2H3,(H,12,13)
• InChIKey: IDKGGDCCFSDICC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethylquinoline-2-thiol
• IUPAC Traditional name: 4,8-dimethylquinoline-2-thiol
• Synonyms: 4,8-dimethylquinoline-2-thiol

Database IDs

• CAS Number: 53761-60-7
• MDL Number: MFCD06336109
• PubChem SID: 164290087
• PubChem CID: 2118128

CALCULATED PROPERTIES

• Acid pKa: 8.371957
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.844843
• LogD (pH = 7.4): 3.8031223
• Log P: 3.845408
• Molar Refractivity: 58.385 cm^3
• Polarizability: 23.617796 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.25

Product Information

• Purity: 95%