3-[(4,6-dimethylquinolin-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 311506
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: n1c2c(c(cc1SCCC(=O)O)C)cc(cc2)C
• Canonical SMILES: OC(=O)CCSc1cc(C)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C14H15NO2S/c1-9-3-4-12-11(7-9)10(2)8-13(15-12)18-6-5-14(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
• InChIKey: DZGHJKPVJUIMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,6-dimethylquinolin-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(4,6-dimethylquinolin-2-yl)sulfanyl]propanoic acid
• Synonyms: 3-[(4,6-dimethylquinolin-2-yl)thio]propanoic acid

Database IDs

• CAS Number: 330832-52-5
• MDL Number: MFCD02734701

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7354698
• LogD (pH = 7.4): 1.0220029
• Log P: 3.514062
• Molar Refractivity: 73.9673 cm^3
• Polarizability: 29.566214 Å^3
• Polar Surface Area: 50.19 Å^2