3-methyl-3-(thiophen-3-yl)pyrrolidine-2,5-dione

• ChemBase ID: 236132
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: C1(=O)NC(=O)CC1(c1cscc1)C
• Canonical SMILES: O=C1NC(=O)C(C1)(C)c1cscc1
• InChI: InChI=1S/C9H9NO2S/c1-9(6-2-3-13-5-6)4-7(11)10-8(9)12/h2-3,5H,4H2,1H3,(H,10,11,12)
• InChIKey: HEVKOJSKGLAFLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-(thiophen-3-yl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-methyl-3-(thiophen-3-yl)pyrrolidine-2,5-dione
• Synonyms: 3-methyl-3-(thiophen-3-yl)pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD16671401
• PubChem SID: 164292042
• PubChem CID: 62089968

CALCULATED PROPERTIES

• Acid pKa: 10.076644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0197636
• LogD (pH = 7.4): 1.0188719
• Log P: 1.0197749
• Molar Refractivity: 48.5577 cm^3
• Polarizability: 18.796707 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.551

Product Information

• Purity: 95%