methyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-8-carboxylate
Chemical Structure Depiction of
methyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-8-carboxylate
methyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-8-carboxylate
Compound characteristics
| Compound ID: | K272-2750 |
| Compound Name: | methyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-8-carboxylate |
| Molecular Weight: | 456.87 |
| Molecular Formula: | C20 H16 Cl F3 N2 O3 S |
| Smiles: | CC12CC(c3cc(ccc3O2)C(=O)OC)NC(N1c1ccc(c(c1)C(F)(F)F)[Cl])=S |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.2739 |
| logD: | 5.2739 |
| logSw: | -5.7212 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 41.088 |
| InChI Key: | ZGDUUIZKZDRMAO-UHFFFAOYSA-N |