Thiiranepropanenitrile
PubChem CID: 100582
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| Compound Synonyms | Thiiranepropanenitrile, 3-(thiiran-2-yl)propanenitrile, 1-Cyano-3,4-epithiobutane, 4,5-Epithiovaleronitrile, 54096-45-6, CYANO-3,4-EPITHIOBUTANE, Valeronitrile, 4,5-epithio-, 76786-81-7, NSC 322064, BRN 1362236, 4,5-Epithio-Valeronitrile, Thiiranepropanenitrile, 9CI, (+-)-ThIIranepropanenitrile, 5-18-06-00016 (Beilstein Handbook Reference), SCHEMBL3500243, Thiiranepropanenitrile, (+-)-, DTXSID10998106, CHEBI:193948, ZAGXORSINWAUSP-UHFFFAOYSA-N, NSC322064, AKOS006276486, NSC-322064, DB-250377 |
|---|---|
| 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#CCCCCS3 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Thiiranes |
| Description | Hydrolysis production from seeds of Brassica campestris. Thiiranepropanenitrile is found in brassicas. |
| Scaffold Graph Node Level | C1CS1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 102.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(thiiran-2-yl)propanenitrile |
| Prediction Hob | 1.0 |
| Class | Thiiranes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H7NS |
| Scaffold Graph Node Bond Level | C1CS1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAGXORSINWAUSP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -1.468 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.882 |
| Synonyms | (+-)-ThIIranepropanenitrile, 1-Cyano-3,4-epithiobutane, 4,5-Epithio-valeronitrile, 4,5-Epithiovaleronitrile, CYANO-3,4-EPITHIOBUTANE, ThIIranepropanenitrile, (+-)-, Thiiranepropanenitrile, 9CI, Valeronitrile, 4,5-epithio-, 1-cyano-3,4-Epithiobutane, 4,5-epithio-Valeronitrile, cyano-3,4-EPITHIOBUTANE, Thiiranepropanenitrile, 9ci, Thiiranepropanenitrile, 1-Cyano-3,4-epithiobutane, (+-)-isomer, 1-cyano-3,4-epithiobutane, 1-cyano-34-epithiobutane, nitrile-thiiranepropanic acid |
| Esol Class | Very soluble |
| Functional Groups | CC#N, CC1CS1 |
| Compound Name | Thiiranepropanenitrile |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 113.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 113.03 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 113.18 |
| 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 |
| Esol | -0.8885470000000001 |
| Inchi | InChI=1S/C5H7NS/c6-3-1-2-5-4-7-5/h5H,1-2,4H2 |
| Smiles | C1C(S1)CCC#N |
| Nring | 1.0 |
| 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 Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699748 - 2. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all