2-(4-acetylphenyl)-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 278484
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: S1(=O)(=O)N(c2ccc(C(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1CCCS1(=O)=O
• InChI: InChI=1S/C11H13NO3S/c1-9(13)10-3-5-11(6-4-10)12-7-2-8-16(12,14)15/h3-6H,2,7-8H2,1H3
• InChIKey: NKRLTCMXHBFMHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenyl)-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-(4-acetylphenyl)-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-(4-acetylphenyl)-1$l^{6},2-thiazolidine-1,1-dione

Database IDs

• MDL Number: MFCD16320759
• PubChem SID: 164334394
• PubChem CID: 12402605

CALCULATED PROPERTIES

• Acid pKa: 16.307388
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16833259
• LogD (pH = 7.4): 0.16833259
• Log P: 0.16833259
• Molar Refractivity: 61.0609 cm^3
• Polarizability: 24.190947 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 0.842

Product Information

• Purity: 95%