Butanenitrile, 4-methylthio-
PubChem CID: 100962
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| Compound Synonyms | 59121-24-3, 4-(Methylthio)butylnitrile, 4-(methylthio)butanenitrile, Butanenitrile, 4-(methylthio)-, 4-(Methylsulfanyl)butanenitrile, 4-methylsulfanylbutanenitrile, 4-Methylthiobutanenitrile, Butanenitrile, 4-methylthio-, 4-(Methylthio)butyronitrile, DTXSID90207864, 4-Methylthiobutyl nitrile, 3-methylthiopropyl cyanide, 4-Methylthio butanenitrile, 3-(Methylthio)propyl cyanide, 4-(Methylthio)-butanonitrile, SCHEMBL371401, DTXCID40130355, 4-(Methylsulfanyl)butanenitrile #, AKOS010085292, FM25963, DB-228895, CS-0240117, D86288, EN300-225195, 861-056-7 |
|---|---|
| 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 | CSCCCC#N |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organonitrogen compounds |
| Description | 4-(methylthio)-butanonitrile 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. 4-(methylthio)-butanonitrile can be found in kohlrabi, which makes 4-(methylthio)-butanonitrile a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Organic cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 71.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylsulfanylbutanenitrile |
| Prediction Hob | 1.0 |
| Class | Organonitrogen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 0.9 |
| Superclass | Organic nitrogen compounds |
| Subclass | Organic cyanides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H9NS |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPWPMBYFDCHLKL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -1.966 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.081 |
| Synonyms | 3-(methylthio)propyl cyanide |
| Esol Class | Very soluble |
| Functional Groups | CC#N, CSC |
| Compound Name | Butanenitrile, 4-methylthio- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 115.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 115.046 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 115.2 |
| 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 | -0.9358462000000001 |
| Inchi | InChI=1S/C5H9NS/c1-7-5-3-2-4-6/h2-3,5H2,1H3 |
| Smiles | CSCCCC#N |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Nitriles |
| Np Classifier Superclass | Fatty acyls |
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