1-benzyl-2-(methylsulfanyl)-1H-imidazole-5-carbonyl chloride hydrochloride

• ChemBase ID: 101161
• Molecular Formular: C12H12Cl2N2OS
• Molecular Mass: 303.20748
• Monoisotopic Mass: 302.00473937
• SMILES: c1(n(c(nc1)SC)Cc1ccccc1)C(=O)Cl.Cl
• Canonical SMILES: CSc1ncc(n1Cc1ccccc1)C(=O)Cl.Cl
• InChI: InChI=1S/C12H11ClN2OS.ClH/c1-17-12-14-7-10(11(13)16)15(12)8-9-5-3-2-4-6-9;/h2-7H,8H2,1H3;1H
• InChIKey: AUZZRVMDIAHPNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-(methylsulfanyl)-1H-imidazole-5-carbonyl chloride hydrochloride
• IUPAC Traditional name: 3-benzyl-2-(methylsulfanyl)imidazole-4-carbonyl chloride hydrochloride
• Synonyms: 1-benzyl-2-(methylsulfanyl)-1H-imidazole-5-carbonyl chloride hydrochloride

Database IDs

• CAS Number: 568577-86-6
• MDL Number: MFCD04974045
• PubChem SID: 162087037
• PubChem CID: 2795486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2242692
• LogD (pH = 7.4): 3.22628
• Log P: 3.2263057
• Molar Refractivity: 71.7465 cm^3
• Polarizability: 27.1722 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%