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

• ChemBase ID: 115197
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: n1(c(ncc1CO)S)CC(=O)N
• Canonical SMILES: OCc1cnc(n1CC(=O)N)S
• InChI: InChI=1S/C6H9N3O2S/c7-5(11)2-9-4(3-10)1-8-6(9)12/h1,10H,2-3H2,(H2,7,11)(H,8,12)
• InChIKey: LCSDARWFYWMPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743115
• PubChem SID: 162100294
• PubChem CID: 42281633

CALCULATED PROPERTIES

• Acid pKa: 7.7300315
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4038677
• LogD (pH = 7.4): -1.4808074
• Log P: -1.3203989
• Molar Refractivity: 45.9928 cm^3
• Polarizability: 17.63995 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.903

Product Information

• Purity: 95+%