{1-[(4-fluorophenyl)methyl]-2-sulfanyl-1H-imidazol-5-yl}methanol

• ChemBase ID: 115192
• Molecular Formular: C11H11FN2OS
• Molecular Mass: 238.2812432
• Monoisotopic Mass: 238.0576122
• SMILES: n1(c(ncc1CO)S)Cc1ccc(F)cc1
• Canonical SMILES: OCc1cnc(n1Cc1ccc(cc1)F)S
• InChI: InChI=1S/C11H11FN2OS/c12-9-3-1-8(2-4-9)6-14-10(7-15)5-13-11(14)16/h1-5,15H,6-7H2,(H,13,16)
• InChIKey: QDJCEGNNTYPAAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-fluorophenyl)methyl]-2-sulfanyl-1H-imidazol-5-yl}methanol
• IUPAC Traditional name: {3-[(4-fluorophenyl)methyl]-2-sulfanylimidazol-4-yl}methanol
• Synonyms: [1-(4-fluorobenzyl)-2-mercapto-1H-imidazol-5-yl]methanol

Database IDs

• MDL Number: MFCD09743110
• PubChem SID: 162099878
• PubChem CID: 42281632

CALCULATED PROPERTIES

• Acid pKa: 7.52759
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7851914
• LogD (pH = 7.4): 1.6441661
• Log P: 1.8757354
• Molar Refractivity: 62.915 cm^3
• Polarizability: 23.700838 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.267

Product Information

• Purity: 95+%