(E)-N-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-enamide
PubChem CID: 21762182
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| Topological Polar Surface Area | 45.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-enamide |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C13H17NOS |
| Prediction Swissadme | 1.0 |
| Inchi Key | XFYGGQGDUBKTFT-CMDGGOBGSA-N |
| Fcsp3 | 0.3076923076923077 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (E)-N-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-enamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 235.103 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 235.103 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 235.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6800824 |
| Inchi | InChI=1S/C13H17NOS/c1-14(10-11-16-2)13(15)9-8-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3/b9-8+ |
| Smiles | CN(CCSC)C(=O)/C=C/C1=CC=CC=C1 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients