5-(chloromethyl)-2-(methylsulfanyl)-1H-imidazole

• ChemBase ID: 803082
• Molecular Formular: C5H7ClN2S
• Molecular Mass: 162.64048
• Monoisotopic Mass: 162.00184691
• SMILES: [nH]1c(ncc1CCl)SC
• Canonical SMILES: CSc1ncc([nH]1)CCl
• InChI: InChI=1S/C5H7ClN2S/c1-9-5-7-3-4(2-6)8-5/h3H,2H2,1H3,(H,7,8)
• InChIKey: ZJAVWXMOOWIYEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-(methylsulfanyl)-1H-imidazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(methylsulfanyl)-3H-imidazole
• Synonyms: 5-CHLOROMETHYL-2-METHYLSULFANYL-1H-IMIDAZOLE

Database IDs

• CAS Number: 944905-27-5

CALCULATED PROPERTIES

• Acid pKa: 10.882961
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5499932
• LogD (pH = 7.4): 1.6724935
• Log P: 1.6744862
• Molar Refractivity: 40.9894 cm^3
• Polarizability: 15.740608 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%