4,5-Dimethylisothiazole
PubChem CID: 520305
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| Compound Synonyms | 4,5-Dimethylisothiazole, 27330-47-8, Isothiazole, 4,5-dimethyl-, SCHEMBL765688, DTXSID00334312, SPRVGONRQZESPA-UHFFFAOYSA-N, AKOS006370738, InChI=1/C5H7NS/c1-4-3-6-7-5(4)2/h3H,1-2H |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | Ccsncc5C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Azoles |
| Scaffold Graph Node Level | C1CNSC1 |
| Classyfire Subclass | Thiazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 65.099 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dimethyl-1,2-thiazole |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H7NS |
| Scaffold Graph Node Bond Level | c1cnsc1 |
| Inchi Key | SPRVGONRQZESPA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | isothiazole,4,5-dimethyl |
| Esol Class | Soluble |
| Functional Groups | cnsc |
| Compound Name | 4,5-Dimethylisothiazole |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H7NS/c1-4-3-6-7-5(4)2/h3H,1-2H3 |
| Smiles | CC1=C(SN=C1)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Allium Wallichii (Plant) Rel Props:Reference:https://doi.org/10.1016/s0167-4501(06)80207-4