(3aR,6aS)-hexahydro-1H-5λ6-thieno[3,4-d]imidazolidine-2,5,5-trione

• ChemBase ID: 309930
• Molecular Formular: C5H8N2O3S
• Molecular Mass: 176.19362
• Monoisotopic Mass: 176.02556313
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](NC(=O)N2)C1
• Canonical SMILES: O=C1N[C@@H]2[C@H](N1)CS(=O)(=O)C2
• InChI: InChI=1S/C5H8N2O3S/c8-5-6-3-1-11(9,10)2-4(3)7-5/h3-4H,1-2H2,(H2,6,7,8)/t3-,4+
• InChIKey: ZDWQNWWGFIYOOO-ZXZARUISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-hexahydro-1H-5λ^6-thieno[3,4-d]imidazolidine-2,5,5-trione
• IUPAC Traditional name: (3aR,6aS)-hexahydro-5λ^6-thieno[3,4-d]imidazolidine-2,5,5-trione
• Synonyms: cis-tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide

Database IDs

• MDL Number: MFCD18431644

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3081157
• LogD (pH = 7.4): -2.308118
• Log P: -2.3081157
• Molar Refractivity: 35.9092 cm^3
• Polarizability: 15.210418 Å^3
• Polar Surface Area: 75.27 Å^2