Rorifone
PubChem CID: 3033049
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| Compound Synonyms | Rorifone, 53078-90-3, Rorifine, 10-(Methylsulfonyl)decanenitrile, 10-methylsulfonyldecanenitrile, Decanenitrile, 10-(methylsulfonyl)-, DTXSID80201159, 10-methylsulfonyl decanenitrile, DTXCID30123650, AKOS040753811, FR65697 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#CCCCCCCCCCS=O)=O)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Sulfonyls |
| Classyfire Subclass | Sulfones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-methylsulfonyldecanenitrile |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H21NO2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKNKACRVIGPQAW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9090909090909092 |
| Logs | -2.024 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.456 |
| Synonyms | rorifone |
| Esol Class | Soluble |
| Functional Groups | CC#N, CS(C)(=O)=O |
| Compound Name | Rorifone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 231.129 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 231.129 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 231.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.274338199999999 |
| Inchi | InChI=1S/C11H21NO2S/c1-15(13,14)11-9-7-5-3-2-4-6-8-10-12/h2-9,11H2,1H3 |
| Smiles | CS(=O)(=O)CCCCCCCCCC#N |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Annona Cherimolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rorippa Indica (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rorippa Islandica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279