Ethyl methylthioacetate
PubChem CID: 12284386
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| Compound Synonyms | ethyl methylthioacetate, 924-45-8, propanethioic acid O-ethyl ester, ethyl-2-methylthioacetate, SCHEMBL1360454, DTXSID00484341, XJDQUPFWVIUWNZ-UHFFFAOYSA-N, AKOS006288001, Q67879880 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCOC=S)CC |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Thiocarboxylic acids and derivatives |
| Classyfire Subclass | Thioesters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 61.1 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | O-ethyl propanethioate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10OS |
| Inchi Key | XJDQUPFWVIUWNZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | ethyl methylthioacetate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=S |
| Compound Name | Ethyl methylthioacetate |
| Exact Mass | 118.045 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 118.045 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 118.2 |
| 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/C5H10OS/c1-3-5(7)6-4-2/h3-4H2,1-2H3 |
| Smiles | CCC(=S)OCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248