Ethyl 2-mercaptopropionate
PubChem CID: 519709
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| Compound Synonyms | Ethyl 2-mercaptopropionate, 19788-49-9, Ethyl 2-mercaptopropanoate, Ethyl 2-sulfanylpropanoate, Propanoic acid, 2-mercapto-, ethyl ester, 2-Mercaptopropionic Acid Ethyl Ester, Propionic acid, 2-mercapto-, ethyl ester, FEMA No. 3279, Ethyl alpha-mercaptopropionate, EINECS 243-314-5, UNII-3I8OLS586D, 3I8OLS586D, Ethyl 2-thiolpropanoate, LXXNWCFBZHKFPT-UHFFFAOYSA-, DTXSID20864904, 2-Mercaptopropionic acid, ethyl ester, ETHYL .ALPHA.-MERCAPTOPROPIONATE, ETHYL 2-MERCAPTOPROPIONATE [FHFI], (+/-)-2-MERCAPTOPROPIONIC ACID ETHYL ESTER, ETHYL2-MERCAPTOPROPIONATE, MFCD00040233, ethyl mercaptopropionate, Ethyl2-mercaptopropanoate, ethyl 2-sulanylpropanoate, ethyl 2-sulfanylpropionate, SCHEMBL1172124, DTXCID20813371, ETHYL-2-MERCAPTOPROPIONATE, CHEBI:173549, AKOS005207189, BS-15879, Ethyl 2-mercaptopropionate, >=95%, FG, DB-003645, M1037, NS00047699, D81899, EN300-102992, Q27257247, 243-314-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 27.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCOC=O)CS)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Flavouring ingredient |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 82.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 2-sulfanylpropanoate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.2 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O2S |
| Inchi Key | LXXNWCFBZHKFPT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | Ethyl (±)-2-mercaptopropanoate, Ethyl 2-mercaptopropanoate, Ethyl 2-mercaptopropionate, FEMA 3279, Ethyl 2-mercaptopropionic acid, Diethyl methyl(3-oxocyclohexyl)malonate, Ethyl 2-sulfanylpropanoic acid, Ethyl 2-sulphanylpropanoate, Ethyl 2-sulphanylpropanoic acid, Ethyl 2-mercaptopropanoic acid, ethyl 2-mercaptopropanoate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O, CS |
| Compound Name | Ethyl 2-mercaptopropionate |
| Kingdom | Organic compounds |
| Exact Mass | 134.04 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.04 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 134.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H10O2S/c1-3-7-5(6)4(2)8/h4,8H,3H2,1-2H3 |
| Smiles | CCOC(=O)C(C)S |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
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