6,6,12,12-tetramethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

• ChemBase ID: 181203
• Molecular Formular: C12H18N2O2S2
• Molecular Mass: 286.41352
• Monoisotopic Mass: 286.08096983
• SMILES: N12C(C(=O)N3C(C1=O)CSC3(C)C)CSC2(C)C
• Canonical SMILES: O=C1C2CSC(N2C(=O)C2N1C(C)(C)SC2)(C)C
• InChI: InChI=1S/C12H18N2O2S2/c1-11(2)13-7(5-17-11)10(16)14-8(9(13)15)6-18-12(14,3)4/h7-8H,5-6H2,1-4H3
• InChIKey: VVHDYXKIFLVWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6,12,12-tetramethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• IUPAC Traditional name: 6,6,12,12-tetramethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione

Database IDs

• PubChem SID: 164237113
• PubChem CID: 2853992

CALCULATED PROPERTIES

• Polarizability: 29.238813 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 17.34921
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.45511192
• LogD (pH = 7.4): 0.45511192
• Log P: 0.45511192
• Molar Refractivity: 74.8472 cm^3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds