2-cyclopropanecarbonyl-3,3-bis({[(2,4-dichlorophenyl)methyl]sulfanyl})prop-2-enal

• ChemBase ID: 84884
• Molecular Formular: C21H16Cl4O2S2
• Molecular Mass: 506.29254
• Monoisotopic Mass: 503.93458247
• SMILES: S(/C(=C(\C(=O)C1CC1)/C=O)/SCc1c(cc(cc1)Cl)Cl)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C/C(=C(/SCc1ccc(cc1Cl)Cl)\SCc1ccc(cc1Cl)Cl)/C(=O)C1CC1
• InChI: InChI=1S/C21H16Cl4O2S2/c22-15-5-3-13(18(24)7-15)10-28-21(17(9-26)20(27)12-1-2-12)29-11-14-4-6-16(23)8-19(14)25/h3-9,12H,1-2,10-11H2
• InChIKey: IFILTOKRBZTNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-3,3-bis({[(2,4-dichlorophenyl)methyl]sulfanyl})prop-2-enal
• IUPAC Traditional name: 2-cyclopropanecarbonyl-3,3-bis({[(2,4-dichlorophenyl)methyl]sulfanyl})prop-2-enal
• Synonyms: 2-(cyclopropylcarbonyl)-3,3-di[(2,4-dichlorobenzyl)thio]acrylaldehyde

Database IDs

• MDL Number: MFCD00831802
• PubChem SID: 162072000
• PubChem CID: 2794964

CALCULATED PROPERTIES

• Acid pKa: 19.76317
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.217281
• LogD (pH = 7.4): 8.217281
• Log P: 8.217281
• Molar Refractivity: 136.7456 cm^3
• Polarizability: 49.371784 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false