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

• ChemBase ID: 115194
• Molecular Formular: C6H10N2OS
• Molecular Mass: 158.2214
• Monoisotopic Mass: 158.05138395
• SMILES: c1(n(c(cn1)CO)CC)S
• Canonical SMILES: OCc1cnc(n1CC)S
• InChI: InChI=1S/C6H10N2OS/c1-2-8-5(4-9)3-7-6(8)10/h3,9H,2,4H2,1H3,(H,7,10)
• InChIKey: JRGDGGYXZKWDFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743113
• PubChem SID: 162099879
• PubChem CID: 22988644

CALCULATED PROPERTIES

• Acid pKa: 7.943862
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.27003896
• LogD (pH = 7.4): 0.25937065
• Log P: 0.36536837
• Molar Refractivity: 42.8346 cm^3
• Polarizability: 16.278542 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.667

Product Information

• Purity: 95+%