2-[(4,6-dimethylquinolin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 311505
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: n1c2c(c(cc1SCC(=O)O)C)cc(cc2)C
• Canonical SMILES: OC(=O)CSc1cc(C)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C13H13NO2S/c1-8-3-4-11-10(5-8)9(2)6-12(14-11)17-7-13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: ZJAGGHKSUVWJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-dimethylquinolin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4,6-dimethylquinolin-2-yl)sulfanyl]acetic acid
• Synonyms: [(4,6-dimethylquinolin-2-yl)thio]acetic acid

Database IDs

• CAS Number: 370848-09-2
• MDL Number: MFCD02734700

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0199049
• LogD (pH = 7.4): 0.38800657
• Log P: 2.9685755
• Molar Refractivity: 69.3663 cm^3
• Polarizability: 27.723505 Å^3
• Polar Surface Area: 50.19 Å^2