2-(4,5-dichloro-1H-imidazol-1-yl)-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase ID: 123914
• Molecular Formular: C9H11Cl2N3OS
• Molecular Mass: 280.17414
• Monoisotopic Mass: 278.99998835
• SMILES: n1(c(c(nc1)Cl)Cl)CC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C9H11Cl2N3OS/c10-8-9(11)14(6-12-8)5-7(15)13-1-3-16-4-2-13/h6H,1-5H2
• InChIKey: BGGWDSCPZQWGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-1H-imidazol-1-yl)-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(4,5-dichloroimidazol-1-yl)-1-(thiomorpholin-4-yl)ethanone
• Synonyms: 2-(4,5-dichloro-1H-imidazol-1-yl)-1-thiomorpholinoethanone

Database IDs

• PubChem SID: 162218267
• PubChem CID: 49651928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.69988346
• LogD (pH = 7.4): 0.701263
• Log P: 0.70128065
• Molar Refractivity: 67.6418 cm^3
• Polarizability: 25.745972 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true