4,7-dimethylquinoline-2-thiol

• ChemBase ID: 234640
• Molecular Formular: C11H11NS
• Molecular Mass: 189.27674
• Monoisotopic Mass: 189.06122036
• SMILES: n1c2c(c(cc1S)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C)S
• InChI: InChI=1S/C11H11NS/c1-7-3-4-9-8(2)6-11(13)12-10(9)5-7/h3-6H,1-2H3,(H,12,13)
• InChIKey: VBWHJNKSSZEICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethylquinoline-2-thiol
• IUPAC Traditional name: 4,7-dimethylquinoline-2-thiol
• Synonyms: 4,7-dimethylquinoline-2-thiol

Database IDs

• MDL Number: MFCD06254384
• PubChem SID: 164290550
• PubChem CID: 3404081

CALCULATED PROPERTIES

• Acid pKa: 8.335053
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8447917
• LogD (pH = 7.4): 3.799579
• Log P: 3.845408
• Molar Refractivity: 58.385 cm^3
• Polarizability: 23.616337 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%