(E)-N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-methylsulfonylprop-2-enamide
PubChem CID: 11099800
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-methylsulfonylprop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C17H23NO4S |
| Prediction Swissadme | 1.0 |
| Inchi Key | QRQGRICUEXEWHL-JLHYYAGUSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.524 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.515 |
| Compound Name | (E)-N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-methylsulfonylprop-2-enamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 337.135 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.135 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 337.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3674776782608697 |
| Inchi | InChI=1S/C17H23NO4S/c1-14(2)9-12-22-16-6-4-15(5-7-16)8-11-18-17(19)10-13-23(3,20)21/h4-7,9-10,13H,8,11-12H2,1-3H3,(H,18,19)/b13-10+ |
| Smiles | CC(=CCOC1=CC=C(C=C1)CCNC(=O)/C=C/S(=O)(=O)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caltha Palustris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Iris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients