TBPS   

GtoPdb Ligand ID: 4320

Synonyms: tert-butylbicyclophosphorothionate
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 69.59
Molecular weight 222.05
XLogP 3.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(C12COP(=S)(OC1)OC2)(C)C
Isomeric 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
InChI Key VTBHBNXGFPTBJL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-tert-butyl-2,6,7-trioxa-1$l^{5}-phosphabicyclo[2.2.2]octane-1-thione
Synonyms
tert-butylbicyclophosphorothionate
Database Links
CAS Registry No. 70636-86-1 (source: Scifinder)
ChEMBL Ligand CHEMBL485673
GtoPdb PubChem SID 178101137
PubChem CID 104781
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