3-nitro-4-[(2,4,4-trimethylpentan-2-yl)amino]-2H-1-benzothiopyran-2-one
Chemical Structure Depiction of
3-nitro-4-[(2,4,4-trimethylpentan-2-yl)amino]-2H-1-benzothiopyran-2-one
3-nitro-4-[(2,4,4-trimethylpentan-2-yl)amino]-2H-1-benzothiopyran-2-one
Compound characteristics
| Compound ID: | 8016-8680 |
| Compound Name: | 3-nitro-4-[(2,4,4-trimethylpentan-2-yl)amino]-2H-1-benzothiopyran-2-one |
| Molecular Weight: | 334.44 |
| Molecular Formula: | C17 H22 N2 O3 S |
| Smiles: | CC(C)(C)CC(C)(C)NC1=C(C(=O)Sc2ccccc12)[N+]([O-])=O |
| Stereo: | ACHIRAL |
| logP: | 4.5899 |
| logD: | 4.2942 |
| logSw: | -4.5346 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 56.528 |
| InChI Key: | CDHBPCMYZCMSBN-UHFFFAOYSA-N |