1-[2-(methylsulfanyl)-1H-imidazol-5-yl]ethan-1-one

• ChemBase ID: 803472
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: C(=O)(C)c1[nH]c(nc1)SC
• Canonical SMILES: CSc1ncc([nH]1)C(=O)C
• InChI: InChI=1S/C6H8N2OS/c1-4(9)5-3-7-6(8-5)10-2/h3H,1-2H3,(H,7,8)
• InChIKey: HHMRHBVHRNBGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylsulfanyl)-1H-imidazol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(methylsulfanyl)-3H-imidazol-4-yl]ethanone
• Synonyms: 1-(2-(METHYLTHIO)-1H-IMIDAZOL-5-YL)ETHANONE

Database IDs

• CAS Number: 944898-42-4

CALCULATED PROPERTIES

• Acid pKa: 8.069158
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.63613725
• LogD (pH = 7.4): 0.5717479
• Log P: 0.64489156
• Molar Refractivity: 41.5253 cm^3
• Polarizability: 15.808655 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%