1-Cyano-8-(methylsulfinyl)octane
PubChem CID: 85993300
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| Compound Synonyms | 1-cyano-8-(methylsulfinyl)octane, 9-(Methylsulfinyl)nonanenitrile, 8-MeSO-octyl-CN, 9-methylsulfinylnonanenitrile, 8-(methylsulfinyl)octyl cyanide, 9-(methanesulfinyl)nonanenitrile, CHEBI:91153, Q27163089 |
|---|---|
| Topological Polar Surface Area | 60.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-methylsulfinylnonanenitrile |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C10H19NOS |
| Prediction Swissadme | 1.0 |
| Inchi Key | XGRYRNQISNOEGY-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 1-Cyano-8-(methylsulfinyl)octane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 201.119 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 201.119 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 201.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6375769999999998 |
| Inchi | InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3 |
| Smiles | CS(=O)CCCCCCCCC#N |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients