1-(4-methylphenyl)-3-[(tetrachloropyridin-4-yl)sulfanyl]prop-2-en-1-one

• ChemBase ID: 83740
• Molecular Formular: C15H9Cl4NOS
• Molecular Mass: 393.11506
• Monoisotopic Mass: 390.91589563
• SMILES: n1c(c(c(c(c1Cl)Cl)S/C=C/C(=O)c1ccc(cc1)C)Cl)Cl
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/Sc1c(Cl)c(Cl)nc(c1Cl)Cl
• InChI: InChI=1S/C15H9Cl4NOS/c1-8-2-4-9(5-3-8)10(21)6-7-22-13-11(16)14(18)20-15(19)12(13)17/h2-7H,1H3
• InChIKey: VJANAEOFJRSBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-3-[(tetrachloropyridin-4-yl)sulfanyl]prop-2-en-1-one
• IUPAC Traditional name: 1-(4-methylphenyl)-3-[(tetrachloropyridin-4-yl)sulfanyl]prop-2-en-1-one
• Synonyms: 1-(4-methylphenyl)-3-[(2,3,5,6-tetrachloro-4-pyridyl)thio]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00179276
• PubChem SID: 162070857
• PubChem CID: 5709304

CALCULATED PROPERTIES

• Acid pKa: 15.044512
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.050758
• LogD (pH = 7.4): 6.050758
• Log P: 6.050758
• Molar Refractivity: 98.1089 cm^3
• Polarizability: 36.980995 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false