3-[(4-chlorophenyl)sulfanyl]pentane-2,4-dione

• ChemBase ID: 101988
• Molecular Formular: C11H11ClO2S
• Molecular Mass: 242.72184
• Monoisotopic Mass: 242.01682827
• SMILES: C(Sc1ccc(Cl)cc1)(C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)C(C(=O)C)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C11H11ClO2S/c1-7(13)11(8(2)14)15-10-5-3-9(12)4-6-10/h3-6,11H,1-2H3
• InChIKey: GJLNLPQGSJDWOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)sulfanyl]pentane-2,4-dione
• IUPAC Traditional name: 3-[(4-chlorophenyl)sulfanyl]pentane-2,4-dione
• Synonyms: 3-[(4-chlorophenyl)thio]pentane-2,4-dione

Database IDs

• CAS Number: 132787-93-0
• MDL Number: MFCD00178514
• PubChem SID: 162088456
• PubChem CID: 722646

CALCULATED PROPERTIES

• Acid pKa: 8.507764
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0253
• LogD (pH = 7.4): 2.9931216
• Log P: 3.025726
• Molar Refractivity: 62.9362 cm^3
• Polarizability: 24.605974 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%