5-(Methylsulfanyl)pentanenitrile
PubChem CID: 93320
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| Compound Synonyms | 5-(Methylsulfanyl)pentanenitrile, 59121-25-4, 5-methylsulfanylpentanenitrile, 5-(Methylthio)pentanenitrile, 1-Cyano-4-(methylthio)butane, Pentanenitrile, 5-(methylthio)-, 5-(methylthio)-valeronitrile,5-(methylthio)-pentanenitrile,1-cyano-4-(methylthio)butane,5-methylthiopentanenitrile, 5-methylthiopentanenitrile, DTXSID50974560, 4-Methylthiobutylcyanid, 5-Methylthiopentanonitrile, 5-Methylthiopentyl nitrile, 4-(Methylthio)butyl cyanide, 5-(Methylthio)-pentanonitrile, SCHEMBL4123525, 5-(Methylsulfinyl)pentyl Nitrile, CHEBI:183223, XPUDGEZWSNPCMM-UHFFFAOYSA-N, DTXCID101401985, 5-(Methylsulfanyl)pentanenitrile #, AKOS010782965, DB-229424, NS00126686, EN300-140927, G53544, Q63395939, Z823282284, 848-948-1 |
|---|---|
| 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 | CSCCCCC#N |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organonitrogen compounds |
| Description | 5-(methylthio)-pentanonitrile is a member of the class of compounds known as nitriles. Nitriles are compounds having the structure RC#N, thus C-substituted derivatives of hydrocyanic acid, HC#N. 5-(methylthio)-pentanonitrile can be found in kohlrabi, which makes 5-(methylthio)-pentanonitrile a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Organic cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 81.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methylsulfanylpentanenitrile |
| Prediction Hob | 1.0 |
| Class | Organonitrogen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 1.3 |
| Superclass | Organic nitrogen compounds |
| Subclass | Organic cyanides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H11NS |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPUDGEZWSNPCMM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.397 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.713 |
| Synonyms | 1-Cyano-4-(methylthio)butane, 4-(Methylthio)butyl cyanide, 5-(Methylsulfanyl)pentanenitrile, 5-(methylthio)pentanenitrile, 5-Methylthiopentanonitrile, 5-Methylthiopentyl nitrile, Pentanenitrile, 5-(methylthio)-, 5-methylthio-pentanenitrile, 5-methylthiopentanenitrile |
| Esol Class | Very soluble |
| Functional Groups | CC#N, CSC |
| Compound Name | 5-(Methylsulfanyl)pentanenitrile |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 129.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 129.061 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 129.229 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.1836136 |
| Inchi | InChI=1S/C6H11NS/c1-8-6-4-2-3-5-7/h2-4,6H2,1H3 |
| Smiles | CSCCCCC#N |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Nitriles |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279