(1-benzyl-2-sulfanyl-1H-imidazol-5-yl)methanol

• ChemBase ID: 60144
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: n1(c(ncc1CO)S)Cc1ccccc1
• Canonical SMILES: OCc1cnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C11H12N2OS/c14-8-10-6-12-11(15)13(10)7-9-4-2-1-3-5-9/h1-6,14H,7-8H2,(H,12,15)
• InChIKey: IIQWCVZBUKMFBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-2-sulfanyl-1H-imidazol-5-yl)methanol
• IUPAC Traditional name: (3-benzyl-2-sulfanylimidazol-4-yl)methanol
• Synonyms: (1-Benzyl-2-mercapto-1H-imidazol-5-yl)methanol; (1-benzyl-2-sulphanyl-1H-imidazol-5-yl)methanol

Database IDs

• CAS Number: 98412-23-8
• MDL Number: MFCD02179523
• PubChem SID: 162025885
• PubChem CID: 2779712

CALCULATED PROPERTIES

• Acid pKa: 8.045608
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6452132
• LogD (pH = 7.4): 1.6468723
• Log P: 1.7330335
• Molar Refractivity: 62.6986 cm^3
• Polarizability: 24.01436 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.114

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%