2-(3-acetylphenyl)-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 278485
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: S1(=O)(=O)N(c2cc(C(=O)C)ccc2)CCC1
• Canonical SMILES: CC(=O)c1cccc(c1)N1CCCS1(=O)=O
• InChI: InChI=1S/C11H13NO3S/c1-9(13)10-4-2-5-11(8-10)12-6-3-7-16(12,14)15/h2,4-5,8H,3,6-7H2,1H3
• InChIKey: MHESZAMGLKXOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetylphenyl)-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-(3-acetylphenyl)-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-(3-acetylphenyl)-1$l^{6},2-thiazolidine-1,1-dione

Database IDs

• MDL Number: MFCD16320758
• PubChem SID: 164334395
• PubChem CID: 53536962

CALCULATED PROPERTIES

• Acid pKa: 16.054903
• 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: 24.19148 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.842

Product Information

• Purity: 95%