(4aR,7aS)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 308970
• Molecular Formular: C6H12N2O2S
• Molecular Mass: 176.23668
• Monoisotopic Mass: 176.06194863
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)NCCN2
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)NCCN2
• InChI: InChI=1S/C6H12N2O2S/c9-11(10)3-5-6(4-11)8-2-1-7-5/h5-8H,1-4H2/t5-,6+
• InChIKey: XBPSKZNDAZYXNY-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: cis-octahydrothieno[3,4-b]pyrazine 6,6-dioxide

Database IDs

• CAS Number: 1212331-13-9
• MDL Number: MFCD13188586

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.2093077
• LogD (pH = 7.4): -2.493787
• Log P: -1.9489158
• Molar Refractivity: 40.391 cm^3
• Polarizability: 17.594534 Å^3
• Polar Surface Area: 58.2 Å^2