Thiiranebutanenitrile
PubChem CID: 148822
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| Compound Synonyms | Thiiranebutanenitrile, 4-(thiiran-2-yl)butanenitrile, 1-Cyano-4,5-epithiopentane, 58130-94-2, Thiiranebutanenitrile, (+-)-, (3-Cyanopropyl)thiirane, Thiiranebutanenitrile, 9CI, (+-)-ThIIranebutanenitrile, 1- Cyano-4,5-epithiopentan, DTXSID80973703, CHEBI:178619, GWYOVZVXBRVBBE-UHFFFAOYSA-N, 76786-82-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#CCCCCCS3 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Thiiranes |
| Scaffold Graph Node Level | C1CS1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 113.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(thiiran-2-yl)butanenitrile |
| Class | Thiiranes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H9NS |
| Scaffold Graph Node Bond Level | C1CS1 |
| Inchi Key | GWYOVZVXBRVBBE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (+-)-ThIIranebutanenitrile, (3-Cyanopropyl)thiirane, 1-Cyano-4,5-epithiopentane, Thiiranebutanenitrile, 9ci, 1-cyano-45-epithiopentane, nitrile thiiranebutanoic acid |
| Esol Class | Very soluble |
| Functional Groups | CC#N, CC1CS1 |
| Compound Name | Thiiranebutanenitrile |
| Kingdom | Organic compounds |
| Exact Mass | 127.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 127.046 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 127.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H9NS/c7-4-2-1-3-6-5-8-6/h6H,1-3,5H2 |
| Smiles | C1C(S1)CCCC#N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Thiiranes |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729