2-(Thiiran-2-yl)acetonitrile
PubChem CID: 148821
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| Compound Synonyms | Thiiraneacetonitrile, 3,4-Epithiobutanenitrile, 2-(thiiran-2-yl)acetonitrile, 1-Cyano-2,3-epithiopropane, 58130-93-1, (+-)-Thiiraneacetonitrile, Thiiraneacetonitrile, (+-)-, (Cyanomethyl)thiirane, Thiirane-2-acetonitrile, Thiiraneacetonitrile, 9CI, (Thiiran-2-yl)acetonitrile, DTXSID20973702, BKIZJNMVTRYGSW-UHFFFAOYSA-N, CHEBI:183064, 76786-80-6, DB-252057, C22643 |
|---|---|
| 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 | Cyanogenic glycosides |
| Deep Smiles | CC#N))CCS3 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Thiiranes |
| Description | Hydrolysis production from seeds of Brassica campestris. Thiiraneacetonitrile is found in brassicas. |
| Scaffold Graph Node Level | C1CS1 |
| Classyfire Subclass | Epithionitriles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 91.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(thiiran-2-yl)acetonitrile |
| Class | Thiiranes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Epithionitriles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H5NS |
| Scaffold Graph Node Bond Level | C1CS1 |
| Inchi Key | BKIZJNMVTRYGSW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (+-)-thIIraneacetonitrile, (Cyanomethyl)thiirane, 1-Cyano-2,3-epithiopropane, 3,4-Epithiobutanenitrile, ThIIraneacetonitrile, (+-)-, Thiiraneacetonitrile, 9CI, (+-)-ThIIraneacetonitrile, 1-cyano-2,3-Epithiopropane, Thiiraneacetonitrile, 9ci, 3,4-Epithiobutanenitrile, (+-)-isomer, 3,4-Epithiobutanenitrile, (35S(+-))-isomer, 1-cyano-2,3-epithiopropane, nitrile-thiiraneacetic acid |
| Esol Class | Very soluble |
| Functional Groups | CC#N, CC1CS1 |
| Compound Name | 2-(Thiiran-2-yl)acetonitrile |
| Kingdom | Organic compounds |
| Exact Mass | 99.0143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 99.0143 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 99.16 |
| 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/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2 |
| Smiles | C1C(S1)CC#N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Epithionitriles |
| Np Classifier Superclass | Amino acid glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Alliaria Petiolata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 4. Outgoing r'ship
FOUND_INto/from Lepidium Latifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699401