1-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one

• ChemBase ID: 82621
• Molecular Formular: C14H12Cl2N2OS2
• Molecular Mass: 359.29388
• Monoisotopic Mass: 357.97681037
• SMILES: n1(c2ccc(cc2)C(=O)C=C(SC)SC)c(c(Cl)nc1)Cl
• Canonical SMILES: CSC(=CC(=O)c1ccc(cc1)n1cnc(c1Cl)Cl)SC
• InChI: InChI=1S/C14H12Cl2N2OS2/c1-20-12(21-2)7-11(19)9-3-5-10(6-4-9)18-8-17-13(15)14(18)16/h3-8H,1-2H3
• InChIKey: AWNWIJBTBQPZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one
• IUPAC Traditional name: 1-[4-(4,5-dichloroimidazol-1-yl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one
• Synonyms: 1-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-3,3-di(methylthio)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00110860
• PubChem SID: 162069740
• PubChem CID: 2778849

CALCULATED PROPERTIES

• Acid pKa: 13.982248
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4860969
• LogD (pH = 7.4): 3.4868898
• Log P: 3.4869
• Molar Refractivity: 114.5411 cm^3
• Polarizability: 36.478645 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true