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

• ChemBase ID: 115193
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: n1(c(ncc1CO)S)Cc1ccc(Cl)cc1
• Canonical SMILES: OCc1cnc(n1Cc1ccc(cc1)Cl)S
• InChI: InChI=1S/C11H11ClN2OS/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: NPLFBOPCFNSVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743111
• PubChem SID: 162101292
• PubChem CID: 13560349

CALCULATED PROPERTIES

• Acid pKa: 7.528782
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2465448
• LogD (pH = 7.4): 2.1059868
• Log P: 2.337078
• Molar Refractivity: 67.5034 cm^3
• Polarizability: 25.891582 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.706

Product Information

• Purity: 95+%