2-methyl-1-[(2-methyl-1H-imidazol-1-yl)sulfonyl]-1H-imidazole

• ChemBase ID: 291018
• Molecular Formular: C8H10N4O2S
• Molecular Mass: 226.2556
• Monoisotopic Mass: 226.05244658
• SMILES: O=S(=O)(n1ccnc1C)n1ccnc1C
• Canonical SMILES: Cc1nccn1S(=O)(=O)n1ccnc1C
• InChI: InChI=1S/C8H10N4O2S/c1-7-9-3-5-11(7)15(13,14)12-6-4-10-8(12)2/h3-6H,1-2H3
• InChIKey: UFFDBNIIOIXGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[(2-methyl-1H-imidazol-1-yl)sulfonyl]-1H-imidazole
• IUPAC Traditional name: 2-methyl-1-(2-methylimidazol-1-ylsulfonyl)imidazole
• Synonyms: 1,1'-Sulfonylbis(2-methyl-1H-imidazole)

Database IDs

• CAS Number: 489471-87-6
• PubChem SID: 180676549
• PubChem CID: 11138825

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8617219
• LogD (pH = 7.4): -1.3491265
• Log P: -1.335428
• Molar Refractivity: 53.3574 cm^3
• Polarizability: 21.32799 Å^3
• Polar Surface Area: 69.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%