3,7-dithia-1,5-diazabicyclo[3.3.1]nonane

• ChemBase ID: 121923
• Molecular Formular: C5H10N2S2
• Molecular Mass: 162.2763
• Monoisotopic Mass: 162.02854033
• SMILES: N12CN(CSC1)CSC2
• Canonical SMILES: S1CN2CSCN(C1)C2
• InChI: InChI=1S/C5H10N2S2/c1-6-2-8-4-7(1)5-9-3-6/h1-5H2
• InChIKey: QONNIIYEKXIRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dithia-1,5-diazabicyclo[3.3.1]nonane
• IUPAC Traditional name: 3,7-dithia-1,5-diazabicyclo[3.3.1]nonane
• Synonyms: (1s,5s)-3,7-dithia-1,5-diazabicyclo[3.3.1]nonane

Database IDs

• PubChem SID: 162216276
• PubChem CID: 1861372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.18935093
• LogD (pH = 7.4): 0.6306036
• Log P: 0.66140264
• Molar Refractivity: 43.2997 cm^3
• Polarizability: 17.677422 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true