2-[5-(hydroxymethyl)-2-sulfanyl-1H-imidazol-1-yl]-N-methylacetamide

• ChemBase ID: 115201
• Molecular Formular: C7H11N3O2S
• Molecular Mass: 201.24614
• Monoisotopic Mass: 201.05719761
• SMILES: n1(c(ncc1CO)S)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1c(S)ncc1CO
• InChI: InChI=1S/C7H11N3O2S/c1-8-6(12)3-10-5(4-11)2-9-7(10)13/h2,11H,3-4H2,1H3,(H,8,12)(H,9,13)
• InChIKey: ZZSYMFFRIWZCCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(hydroxymethyl)-2-sulfanyl-1H-imidazol-1-yl]-N-methylacetamide
• IUPAC Traditional name: 2-[5-(hydroxymethyl)-2-sulfanylimidazol-1-yl]-N-methylacetamide
• Synonyms: 2-[5-(hydroxymethyl)-2-mercapto-1H-imidazol-1-yl]-N-methylacetamide

Database IDs

• MDL Number: MFCD11986407
• PubChem SID: 162100236
• PubChem CID: 33676620

CALCULATED PROPERTIES

• Acid pKa: 7.825211
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.179699
• LogD (pH = 7.4): -1.2304233
• Log P: -1.0967228
• Molar Refractivity: 50.8895 cm^3
• Polarizability: 19.4636 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.547

Product Information

• Purity: 95+%