5-[(4-fluorophenyl)methoxy]isoquinoline-1-thiol

• ChemBase ID: 117924
• Molecular Formular: C16H12FNOS
• Molecular Mass: 285.3359832
• Monoisotopic Mass: 285.06236323
• SMILES: c12c(nccc1c(OCc1ccc(F)cc1)ccc2)S
• Canonical SMILES: Fc1ccc(cc1)COc1cccc2c1ccnc2S
• InChI: InChI=1S/C16H12FNOS/c17-12-6-4-11(5-7-12)10-19-15-3-1-2-14-13(15)8-9-18-16(14)20/h1-9H,10H2,(H,18,20)
• InChIKey: SYGZZRPLIXPTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluorophenyl)methoxy]isoquinoline-1-thiol
• IUPAC Traditional name: 5-[(4-fluorophenyl)methoxy]isoquinoline-1-thiol
• Synonyms: 5-[(4-fluorobenzyl)oxy]isoquinoline-1-thiol

Database IDs

• MDL Number: MFCD16631866
• PubChem SID: 162099099
• PubChem CID: 45496701

CALCULATED PROPERTIES

• Acid pKa: 7.7788906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1400228
• LogD (pH = 7.4): 3.9973116
• Log P: 4.1422186
• Molar Refractivity: 79.9668 cm^3
• Polarizability: 31.761272 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.683

Product Information

• Purity: 95+%