dispiro[1,3-dithiolane-2,6'-bicyclo[3.2.2]nonane-8',2''-[1,3]dithiolane]

• ChemBase ID: 81913
• Molecular Formular: C13H20S4
• Molecular Mass: 304.5579
• Monoisotopic Mass: 304.04478464
• SMILES: S1C2(CC3CCCC2CC23SCCS2)SCC1
• Canonical SMILES: C1CC2CC3(C(C1)CC12SCCS1)SCCS3
• InChI: InChI=1S/C13H20S4/c1-2-10-8-13(16-6-7-17-13)11(3-1)9-12(10)14-4-5-15-12/h10-11H,1-9H2
• InChIKey: JRPFJSGYZHGFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dispiro[1,3-dithiolane-2,6'-bicyclo[3.2.2]nonane-8',2''-[1,3]dithiolane]
• IUPAC Traditional name: dispiro[1,3-dithiolane-2,6'-bicyclo[3.2.2]nonane-8',2''-[1,3]dithiolane]
• Synonyms: 6,8-Bis[spiro(1,3-Dithiolan-2)]bicyclo[3.2.2]nonane

Database IDs

• MDL Number: MFCD00219533
• PubChem SID: 162069032
• PubChem CID: 2777921

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.88079
• LogD (pH = 7.4): 3.88079
• Log P: 3.88079
• Molar Refractivity: 85.9396 cm^3
• Polarizability: 34.028786 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true