9-(Methylthio)nonanenitrile
PubChem CID: 93987
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| Compound Synonyms | 9-Methylthiononanenitrile, 9-Methylsulfanylnonanenitrile, 9-(Methylthio)nonanenitrile, 58214-94-1, Nonanenitrile, 9-(methylthio)-, 9-Methylthiononanonitrile, 9-(methylsulfanyl)nonanenitrile, 9-Methylthiononanonitril, 9-methylsulanylnonanenitrile, 4P7FP6NL5N, 9-(Methylthio)-Nonanenitrile, 1-Cyano-8-(methylthio)octane, DTXSID20973782, CHEBI:191654, KQKRRHTVZQEXBX-UHFFFAOYSA-N, 9-(Methylthio)nonanenitrile, 9CI, DB-296944, Q63409325 |
|---|---|
| Topological Polar Surface Area | 49.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Description | Isolated from watercress (Nasturtium officinale). 9-(Methylthio)nonanenitrile is found in green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 125.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-methylsulfanylnonanenitrile |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C10H19NS |
| Prediction Swissadme | 1.0 |
| Inchi Key | KQKRRHTVZQEXBX-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.227 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.275 |
| Synonyms | 1-Cyano-8-(methylthio)octane, 9-(methylthio)-Nonanenitrile, 9-(Methylthio)nonanenitrile, 9CI, 9-Methylsulfanylnonanenitrile, 9-methylthiononanenitrile, Nonanenitrile, 9-(methylthio)- |
| Compound Name | 9-(Methylthio)nonanenitrile |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 185.124 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 185.124 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 185.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5148832 |
| Inchi | InChI=1S/C10H19NS/c1-12-10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3 |
| Smiles | CSCCCCCCCCC#N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients