Hexanenitrile, 6-(methylthio)-
PubChem CID: 155939
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Hexanenitrile, 6-(methylthio)-, 72931-29-4, 6-(methylsulfanyl)hexanenitrile, 6-methylsulfanylhexanenitrile, 6-(Methylthio)hexanenitrile, DTXSID70223224, 6-Methylthiohexanenitrile, 6-methylthio hexanonitrile, 5-Methylthiopentyl cyanide, 1-Cyano-5-(methylthio)pentane, DTXCID70145715, ULSCBSNSXYDREI-UHFFFAOYSA-N, XCA93129, G53748, EN300-7325762, Q63395250, 840-303-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CSCCCCCC#N |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organonitrogen compounds |
| Classyfire Subclass | Organic cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 92.3 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methylsulfanylhexanenitrile |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H13NS |
| Inchi Key | ULSCBSNSXYDREI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 6-(methylthio)-hexanonitrile, 6-methylthiohexanonitrile |
| Esol Class | Very soluble |
| Functional Groups | CC#N, CSC |
| Compound Name | Hexanenitrile, 6-(methylthio)- |
| Exact Mass | 143.077 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 143.077 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 143.25 |
| 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 |
| Inchi | InChI=1S/C7H13NS/c1-9-7-5-3-2-4-6-8/h2-5,7H2,1H3 |
| Smiles | CSCCCCCC#N |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1079