Crotonyl isothiocyanate
PubChem CID: 5365813
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| Compound Synonyms | Crotonyl isothiocyanate, 60034-28-8, (E)-but-2-enoyl isothiocyanate, (2E)-2-Butenoyl isothiocyanate, MFCD08461770, 2-Butenoylisothiocyanate, Crotonyl isothiocyanic acid, 32786-19-9, (2E)-2-Butenoyl isothiocyanate #, AKOS006343975 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | C/C=C/C=O)N=C=S |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Isothiocyanates |
| Description | Crotonyl isothiocyanate is a member of the class of compounds known as isothiocyanate acids. Isothiocyanate acids are acidic derivatives of isothiocyanates with the general formula RC(=O)N=C=S. Crotonyl isothiocyanate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Crotonyl isothiocyanate can be found in chinese mustard, which makes crotonyl isothiocyanate a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Isothiocyanate acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-but-2-enoyl isothiocyanate |
| Class | Isothiocyanates |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.4 |
| Superclass | Organosulfur compounds |
| Subclass | Isothiocyanate acids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H5NOS |
| Inchi Key | GGYYXENTGJDZTN-NSCUHMNNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (2E)-2-Butenoyl isothiocyanate, Crotonyl isothiocyanate, (2E)-But-2-enecarbonyl isothiocyanic acid, Crotonyl isothiocyanic acid, crotonyl-isothiocyanate |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C(=O)N=C=S |
| Compound Name | Crotonyl isothiocyanate |
| Kingdom | Organic compounds |
| Exact Mass | 127.009 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 127.009 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 127.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H5NOS/c1-2-3-5(7)6-4-8/h2-3H,1H3/b3-2+ |
| Smiles | C/C=C/C(=O)N=C=S |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isothiocyanate acids |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:fooddb_chem_all