5-fluoro-1-[2-(3-methylphenoxy)ethyl]-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 249099
• Molecular Formular: C16H15FN2OS
• Molecular Mass: 302.3665032
• Monoisotopic Mass: 302.08891233
• SMILES: c1(nc2c(n1CCOc1cc(ccc1)C)ccc(c2)F)S
• Canonical SMILES: Fc1ccc2c(c1)nc(n2CCOc1cccc(c1)C)S
• InChI: InChI=1S/C16H15FN2OS/c1-11-3-2-4-13(9-11)20-8-7-19-15-6-5-12(17)10-14(15)18-16(19)21/h2-6,9-10H,7-8H2,1H3,(H,18,21)
• InChIKey: JZQLBGGEOXHOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-[2-(3-methylphenoxy)ethyl]-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5-fluoro-1-[2-(3-methylphenoxy)ethyl]-1,3-benzodiazole-2-thiol
• Synonyms: 5-fluoro-1-[2-(3-methylphenoxy)ethyl]-1H-1,3-benzodiazole-2-thiol

Database IDs

• PubChem SID: 164305009
• PubChem CID: 61615402

CALCULATED PROPERTIES

• Acid pKa: 7.782638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5353413
• LogD (pH = 7.4): 4.4166093
• Log P: 4.56081
• Molar Refractivity: 83.1581 cm^3
• Polarizability: 32.99322 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.843

Product Information

• Purity: 95%