1-(4-bromophenyl)-3-{[(cyanoimino)[(5,5-dichloro-2-methylpenta-2,4-dien-1-yl)sulfanyl]methyl]sulfanyl}prop-2-en-1-one

• ChemBase ID: 83637
• Molecular Formular: C17H13BrCl2N2OS2
• Molecular Mass: 476.23792
• Monoisotopic Mass: 473.90297241
• SMILES: N(=C(\SC/C(=C/C=C(Cl)Cl)/C)/S/C=C/C(=O)c1ccc(cc1)Br)/C#N
• Canonical SMILES: N#C/N=C(\S/C=C/C(=O)c1ccc(cc1)Br)/SC/C(=C/C=C(Cl)Cl)/C
• InChI: InChI=1S/C17H13BrCl2N2OS2/c1-12(2-7-16(19)20)10-25-17(22-11-21)24-9-8-15(23)13-3-5-14(18)6-4-13/h2-9H,10H2,1H3
• InChIKey: GPQAWPIENHKXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3-{[(cyanoimino)[(5,5-dichloro-2-methylpenta-2,4-dien-1-yl)sulfanyl]methyl]sulfanyl}prop-2-en-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-3-{[(cyanoimino)[(5,5-dichloro-2-methylpenta-2,4-dien-1-yl)sulfanyl]methyl]sulfanyl}prop-2-en-1-one
• Synonyms: 1-bromo-4-[3-({(cyanoimino)[(5,5-dichloro-2-methylpenta-2,4-dienyl)thio]methyl}thio)allanoyl]benzene

Database IDs

• MDL Number: MFCD00102866
• PubChem SID: 162070754
• PubChem CID: 7322281

CALCULATED PROPERTIES

• Acid pKa: 14.688582
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.4860954
• LogD (pH = 7.4): 6.4860954
• Log P: 6.4860954
• Molar Refractivity: 126.4413 cm^3
• Polarizability: 43.181164 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false