4-fluoro-1-(2-phenoxyethyl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 248611
• Molecular Formular: C15H13FN2OS
• Molecular Mass: 288.3399232
• Monoisotopic Mass: 288.07326227
• SMILES: n1c(n(c2c1c(F)ccc2)CCOc1ccccc1)S
• Canonical SMILES: Sc1nc2c(n1CCOc1ccccc1)cccc2F
• InChI: InChI=1S/C15H13FN2OS/c16-12-7-4-8-13-14(12)17-15(20)18(13)9-10-19-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,17,20)
• InChIKey: DUPVMEFGLPYYAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-(2-phenoxyethyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 4-fluoro-1-(2-phenoxyethyl)-1,3-benzodiazole-2-thiol
• Synonyms: 4-fluoro-1-(2-phenoxyethyl)-1H-1,3-benzodiazole-2-thiol

Database IDs

• PubChem SID: 164304521
• PubChem CID: 61615376

CALCULATED PROPERTIES

• Acid pKa: 7.7662888
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0439196
• LogD (pH = 7.4): 3.898909
• Log P: 4.047389
• Molar Refractivity: 78.1169 cm^3
• Polarizability: 31.23393 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.344

Product Information

• Purity: 95%