7-methoxy-4-phenylquinoline-2-thiol

• ChemBase ID: 233476
• Molecular Formular: C16H13NOS
• Molecular Mass: 267.34552
• Monoisotopic Mass: 267.07178504
• SMILES: c12nc(cc(c1ccc(c2)OC)c1ccccc1)S
• Canonical SMILES: COc1ccc2c(c1)nc(cc2c1ccccc1)S
• InChI: InChI=1S/C16H13NOS/c1-18-12-7-8-13-14(11-5-3-2-4-6-11)10-16(19)17-15(13)9-12/h2-10H,1H3,(H,17,19)
• InChIKey: DXKWNVKAOKZLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-phenylquinoline-2-thiol
• IUPAC Traditional name: 7-methoxy-4-phenylquinoline-2-thiol
• Synonyms: 7-methoxy-4-phenylquinoline-2-thiol

Database IDs

• MDL Number: MFCD04606937
• PubChem SID: 164289386
• PubChem CID: 1277258

CALCULATED PROPERTIES

• Acid pKa: 8.183401
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.307251
• LogD (pH = 7.4): 4.2445903
• Log P: 4.3081193
• Molar Refractivity: 79.902 cm^3
• Polarizability: 33.630547 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 5.05

Product Information

• Purity: 95%