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2D Structure
Also known as: Tbps, 70636-86-1, Tert-butyl bicyclo[2.2.2]phosphorothionate, T-butylbicyclophosphorothionate, 4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane, 2,6,7-trioxa-1-phosphabicyclo(2.2.2)octane, 4-(1,1-dimethylethyl)-, 1-sulfide
Molecular Formula
C8H15O3PS
Molecular Weight
222.24  g/mol
InChI Key
VTBHBNXGFPTBJL-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-15-phosphabicyclo[2.2.2]octane
2.1.2 InChI
InChI=1S/C8H15O3PS/c1-7(2,3)8-4-9-12(13,10-5-8)11-6-8/h4-6H2,1-3H3
2.1.3 InChI Key
VTBHBNXGFPTBJL-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(C)C12COP(=S)(OC1)OC2
2.2 Synonyms
2.2.1 MeSH Synonyms

1. T-butylbicyclophosphorothionate

2. Tbps

3. Tert-bbcp

2.2.2 Depositor-Supplied Synonyms

1. Tbps

2. 70636-86-1

3. Tert-butyl Bicyclo[2.2.2]phosphorothionate

4. T-butylbicyclophosphorothionate

5. 4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane

6. 2,6,7-trioxa-1-phosphabicyclo(2.2.2)octane, 4-(1,1-dimethylethyl)-, 1-sulfide

7. 2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane,4-(1,1-dimethylethyl)-, 1-sulfide

8. 2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane, 4-(1,1-dimethylethyl)-, 1-sulfide

9. Tert-butyl-bicyclo[2.2.2]

10. Tert-butyl Bicyclo[2 2 2]phosphorothionate

11. 2,6,7-trioxa-1-phosphabicyclo(2.2.2)octane, 4-tert-butyl-, 1-sulfide

12. Biomol-nt_000268

13. Bpbio1_000816

14. Chembl485673

15. Gtpl4320

16. Schembl7733832

17. Dtxsid7058464

18. Tert-butylbicyclophosphorothioic Acid

19. 4-tert-butyl-2,6,7-trioxa-1$l^{5}-phosphabicyclo[2.2.2]octane-1-thione

20. Phosphorothioic Acid, Cyclic O,o,o-ester With 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol

21. C19930

22. Tert-butyl Bicyclo[2.2.2]phosphorothionate, Solid

23. Q27088943

24. Tert-butyl Bicyclo[2.2.2]phosphorothionate,tbps

2.3 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 222.24 g/mol
Molecular Formula C8H15O3PS
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area59.8
Heavy Atom Count13
Formal Charge0
Complexity240
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Convulsants

Substances that act in the brain stem or spinal cord to produce tonic or clonic convulsions, often by removing normal inhibitory tone. They were formerly used to stimulate respiration or as antidotes to barbiturate overdose. They are now most commonly used as experimental tools. (See all compounds classified as Convulsants.)