6-methoxy-4-methylquinoline-2-thiol

• ChemBase ID: 121390
• Molecular Formular: C11H11NOS
• Molecular Mass: 205.27614
• Monoisotopic Mass: 205.05613498
• SMILES: n1c2c(c(cc1S)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(C)cc(n2)S
• InChI: InChI=1S/C11H11NOS/c1-7-5-11(14)12-10-4-3-8(13-2)6-9(7)10/h3-6H,1-2H3,(H,12,14)
• InChIKey: VHEWCRNTYVTZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215743
• PubChem CID: 935963

CALCULATED PROPERTIES

• Acid pKa: 8.019079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1730475
• LogD (pH = 7.4): 3.0846512
• Log P: 3.1743152
• Molar Refractivity: 59.807 cm^3
• Polarizability: 24.31356 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true