octahydro-6λ6,1,4-[1λ6]thieno[3,4-b]piperazine-6,6-dione dihydrochloride

• ChemBase ID: 122576
• Molecular Formular: C6H14Cl2N2O2S
• Molecular Mass: 249.15856
• Monoisotopic Mass: 248.01530406
• SMILES: S1(=O)(=O)CC2C(C1)NCCN2.Cl.Cl
• Canonical SMILES: O=S1(=O)CC2C(C1)NCCN2.Cl.Cl
• InChI: InChI=1S/C6H12N2O2S.2ClH/c9-11(10)3-5-6(4-11)8-2-1-7-5;;/h5-8H,1-4H2;2*1H
• InChIKey: IALXILVYYVJUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-6λ^6,1,4-[1λ^6]thieno[3,4-b]piperazine-6,6-dione dihydrochloride
• IUPAC Traditional name: octahydro-6λ^6,1,4-[1λ^6]thieno[3,4-b]piperazine-6,6-dione dihydrochloride
• Synonyms: octahydrothieno[3,4-b]pyrazine 6,6-dioxide dihydrochloride

Database IDs

• PubChem SID: 162216929
• PubChem CID: 45369591

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
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl