(E)-N-methyl-N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-methylsulfonylprop-2-enamide
PubChem CID: 101677420
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-methyl-N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-methylsulfonylprop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C18H25NO4S |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKBBYRJYKGXDCB-SDNWHVSQSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.357 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.669 |
| Compound Name | (E)-N-methyl-N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-methylsulfonylprop-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 351.15 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.15 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 351.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.267001600000001 |
| Inchi | InChI=1S/C18H25NO4S/c1-15(2)10-13-23-17-7-5-16(6-8-17)9-12-19(3)18(20)11-14-24(4,21)22/h5-8,10-11,14H,9,12-13H2,1-4H3/b14-11+ |
| Smiles | CC(=CCOC1=CC=C(C=C1)CCN(C)C(=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