4-tert-butyl-2,6,7-trioxa-1$l^{5}-phosphabicyclo[2.2.2]octane-1-thione

• ChemBase ID: 103912
• Molecular Formular: C8H15O3PS
• Molecular Mass: 222.241661
• Monoisotopic Mass: 222.04795197
• SMILES: CC(C)(C)C12COP(=S)(OC1)OC2
• Canonical SMILES: CC(C12COP(=S)(OC1)OC2)(C)C
• InChI: InChI=1S/C8H15O3PS/c1-7(2,3)8-4-9-12(13,10-5-8)11-6-8/h4-6H2,1-3H3
• InChIKey: VTBHBNXGFPTBJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2,6,7-trioxa-1$l^{5}-phosphabicyclo[2.2.2]octane-1-thione
• IUPAC Traditional name: 4-tert-butyl-2,6,7-trioxa-1$l^{5}-phosphabicyclo[2.2.2]octane-1-thione
• Synonyms: TBPS; t-BUTYL-BICYCLO[2.2.2]PHOSPHOROTHIONATE

Database IDs

• CAS Number: 70636-86-1
• PubChem SID: 162090918
• PubChem CID: 104781

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1331987
• LogD (pH = 7.4): 2.1331987
• Log P: 2.1331987
• Molar Refractivity: 54.8835 cm^3
• Polarizability: 22.795197 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02153550

A GABAA receptor antagonist, and chloride channel blocker