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

• ChemBase ID: 115195
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: n1(c(ncc1CO)S)Cc1ccc(cc1)C
• Canonical SMILES: OCc1cnc(n1Cc1ccc(cc1)C)S
• InChI: InChI=1S/C12H14N2OS/c1-9-2-4-10(5-3-9)7-14-11(8-15)6-13-12(14)16/h2-6,15H,7-8H2,1H3,(H,13,16)
• InChIKey: UIPANRBZYXMECB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11588983
• PubChem SID: 162099910
• PubChem CID: 28289717

CALCULATED PROPERTIES

• Acid pKa: 8.123718
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1588302
• LogD (pH = 7.4): 2.1730971
• Log P: 2.246455
• Molar Refractivity: 67.7398 cm^3
• Polarizability: 25.778566 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.412

Product Information

• Purity: 95+%