[1-benzyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methanol

• ChemBase ID: 101163
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: n1(c(ncc1CO)SC)Cc1ccccc1
• Canonical SMILES: CSc1ncc(n1Cc1ccccc1)CO
• InChI: InChI=1S/C12H14N2OS/c1-16-12-13-7-11(9-15)14(12)8-10-5-3-2-4-6-10/h2-7,15H,8-9H2,1H3
• InChIKey: FMJGFHYBHKEGDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-benzyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methanol
• IUPAC Traditional name: [3-benzyl-2-(methylsulfanyl)imidazol-4-yl]methanol
• Synonyms: [1-benzyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methanol

Database IDs

• CAS Number: 338414-90-7
• MDL Number: MFCD01568343
• PubChem SID: 162087038
• PubChem CID: 2795488

CALCULATED PROPERTIES

• Acid pKa: 14.420591
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.20366
• LogD (pH = 7.4): 2.2671578
• Log P: 2.2680435
• Molar Refractivity: 67.4477 cm^3
• Polarizability: 25.858799 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%