2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-ol

• ChemBase ID: 79218
• Molecular Formular: C6H10N2OS
• Molecular Mass: 158.2214
• Monoisotopic Mass: 158.05138395
• SMILES: n1(c(ncc1)SCCO)C
• Canonical SMILES: OCCSc1nccn1C
• InChI: InChI=1S/C6H10N2OS/c1-8-3-2-7-6(8)10-5-4-9/h2-3,9H,4-5H2,1H3
• InChIKey: XMHVEJIITNFCBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-ol
• IUPAC Traditional name: 2-[(1-methylimidazol-2-yl)sulfanyl]ethanol
• Synonyms: 2-[(1-methyl-1H-imidazol-2-yl)thio]ethan-1-ol

Database IDs

• CAS Number: 53064-92-9
• MDL Number: MFCD00828920
• PubChem SID: 162043981
• PubChem CID: 2774845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26585826
• LogD (pH = 7.4): 0.4382939
• Log P: 0.44113156
• Molar Refractivity: 42.6372 cm^3
• Polarizability: 16.28611 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.420479

PROPERTIES

Product Information

• Purity: 97%