4-[(methanesulfonylsulfanyl)methyl]-1H-imidazole hydrochloride

• ChemBase ID: 171548
• Molecular Formular: C5H9ClN2O2S2
• Molecular Mass: 228.72016
• Monoisotopic Mass: 227.97939722
• SMILES: c1(CSS(=O)(=O)C)nc[nH]c1.Cl
• Canonical SMILES: CS(=O)(=O)SCc1nc[nH]c1.Cl
• InChI: InChI=1S/C5H8N2O2S2.ClH/c1-11(8,9)10-3-5-2-6-4-7-5;/h2,4H,3H2,1H3,(H,6,7);1H
• InChIKey: IHZUPRKKSFZTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(methanesulfonylsulfanyl)methyl]-1H-imidazole hydrochloride
• IUPAC Traditional name: 4-[(methanesulfonylsulfanyl)methyl]-1H-imidazole hydrochloride
• Synonyms: IM-MTS Hydrochloride; Methanesulfonothioic Acid S-(1H-Imidazol-5-ylmethyl) Ester Hydrochloride; Imidazole-4-methyl Methanethiosulfonate Hydrochloride

Database IDs

• CAS Number: 1184970-27-1
• PubChem SID: 164227458
• PubChem CID: 45039551

CALCULATED PROPERTIES

• Acid pKa: 12.957015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1387551
• LogD (pH = 7.4): -0.48384398
• Log P: -0.45164225
• Molar Refractivity: 44.5023 cm^3
• Polarizability: 18.204266 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: 132-134°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - I350251

Reacts specifically and rapidly with thiols to form mixed disulfides.