1-Cyano-8-(methylsulfinyl)heptane
PubChem CID: 121232644
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| Compound Synonyms | 1-cyano-8-(methylsulfinyl)heptane, 7-MeSO-heptyl-CN, 8-methanesulfinyloctanenitrile, 8-(methanesulfinyl)octanenitrile, CHEBI:91154, Q27163090 |
|---|---|
| Topological Polar Surface Area | 60.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-methylsulfinyloctanenitrile |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C9H17NOS |
| Prediction Swissadme | 1.0 |
| Inchi Key | VRYSUGWFYFXWLB-UHFFFAOYSA-N |
| Fcsp3 | 0.8888888888888888 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 1-Cyano-8-(methylsulfinyl)heptane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 187.103 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 187.103 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 187.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2764095999999998 |
| Inchi | InChI=1S/C9H17NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3 |
| Smiles | CS(=O)CCCCCCCC#N |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients