7-(Methylthio)heptanenitrile
PubChem CID: 5319789
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 7-(Methylthio)heptanenitrile, 7-Methylthioheptanenitrile, Heptanenitrile, 7-(methylthio)-, 75272-78-5, 7-methylsulanylheptanenitrile, DTXSID90415760, CHEBI:187267, MAMGGQVRQMBXMB-UHFFFAOYSA-N, 7-(METHYLSULFANYL)HEPTANENITRILE, Q63409592 |
|---|---|
| Topological Polar Surface Area | 49.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methylsulfanylheptanenitrile |
| Prediction Hob | 1.0 |
| Class | Organonitrogen compounds |
| Xlogp | 2.2 |
| Superclass | Organic nitrogen compounds |
| Subclass | Organic cyanides |
| Molecular Formula | C8H15NS |
| Prediction Swissadme | 1.0 |
| Inchi Key | MAMGGQVRQMBXMB-UHFFFAOYSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.275 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.527 |
| Synonyms | 7-(Methylsulphanyl)heptanenitrile |
| Compound Name | 7-(Methylthio)heptanenitrile |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 157.093 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 157.093 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 157.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -1.7925484000000003 |
| Inchi | InChI=1S/C8H15NS/c1-10-8-6-4-2-3-5-7-9/h2-6,8H2,1H3 |
| Smiles | CSCCCCCCC#N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Nitriles |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients