3-(thiophen-2-yl)piperazine-2,5-dione

• ChemBase ID: 117064
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: C1(NC(=O)CNC1=O)c1sccc1
• Canonical SMILES: O=C1CNC(=O)C(N1)c1cccs1
• InChI: InChI=1S/C8H8N2O2S/c11-6-4-9-8(12)7(10-6)5-2-1-3-13-5/h1-3,7H,4H2,(H,9,12)(H,10,11)
• InChIKey: JRMRWILUSIZZPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00896866
• PubChem SID: 162101904
• PubChem CID: 14774040

CALCULATED PROPERTIES

• Acid pKa: 10.233671
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3612628
• LogD (pH = 7.4): -0.3618196
• Log P: -0.3612557
• Molar Refractivity: 46.8548 cm^3
• Polarizability: 18.13861 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.719

Product Information

• Purity: 95%