3-ethyl-6-methoxy-2-methylquinoline-4-thiol

• ChemBase ID: 311157
• Molecular Formular: C13H15NOS
• Molecular Mass: 233.3293
• Monoisotopic Mass: 233.08743511
• SMILES: c12c(c(c(nc1ccc(c2)OC)C)CC)S
• Canonical SMILES: CCc1c(C)nc2c(c1S)cc(cc2)OC
• InChI: InChI=1S/C13H15NOS/c1-4-10-8(2)14-12-6-5-9(15-3)7-11(12)13(10)16/h5-7H,4H2,1-3H3,(H,14,16)
• InChIKey: GWRODOLHHOXXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-6-methoxy-2-methylquinoline-4-thiol
• IUPAC Traditional name: 3-ethyl-6-methoxy-2-methylquinoline-4-thiol
• Synonyms: 3-ethyl-6-methoxy-2-methylquinoline-4-thiol

Database IDs

• CAS Number: 332150-08-0
• MDL Number: MFCD01143093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0220354
• LogD (pH = 7.4): 2.1854224
• Log P: 2.961348
• Molar Refractivity: 68.686 cm^3
• Polarizability: 27.913202 Å^3
• Polar Surface Area: 22.12 Å^2