Ethyl 3-mercaptopropionate
PubChem CID: 21625
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ETHYL 3-MERCAPTOPROPIONATE, 5466-06-8, Ethyl 3-mercaptopropanoate, Ethyl 3-sulfanylpropanoate, 3-Mercaptopropionic Acid Ethyl Ester, 3-Mercaptopropanoic acid ethyl ester, Propanoic acid, 3-mercapto-, ethyl ester, Ethyl .beta.-mercaptopropionate, Propionic acid, 3-mercapto-, ethyl ester, Ethyl beta-mercaptopropionate, Ethyl 3-mercaptopropanoic acid, FEMA No. 3677, 22GQZ8P70D, Ethyl 3-thiopropionate, MFCD00004896, NSC-25754, DTXSID7063922, EINECS 226-771-5, NSC 25754, ETHYL 3-MERCAPTOPROPIONATE [FHFI], .BETA.-MERCAPTOPROPIONIC ACID ETHYL ESTER, 3-Mercaptopropionicacidethylester, Ethyl 3thiopropionate, tiagabine, (S)-isomer, ethyl 3mercaptopropanoate, Ethyl3-mercaptopropionate, ethyl 3-sulanylpropanoate, ethyl 3-sulfanylpropionate, Ethyl betamercaptopropionate, UNII-22GQZ8P70D, Ethyl 3-sulfanylpropanoate #, SCHEMBL279949, CHEMBL3234723, DTXCID0041771, CJQWLNNCQIHKHP-UHFFFAOYSA-, FEMA 3677, ETHYL-3-MERCAPTOPROPIONATE, CHEBI:173554, 3Mercaptopropanoic acid ethyl ester, NSC25754, Ethyl 3-mercaptopropionate, >=99%, 3-mercapto-propionic acid ethyl ester, AKOS009157041, FE62969, Propanoic acid, 3mercapto, ethyl ester, Propionic acid, 3mercapto, ethyl ester, AS-58767, SY051631, DB-003648, M1038, NS00043534, BETA-MERCAPTOPROPIONIC ACID ETHYL ESTER, D87716, EN300-333122, Q27253650, F0001-1439, InChI=1/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3, 226-771-5 |
|---|---|
| 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 | SCCC=O)OCC |
| 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 | 72.8 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-sulfanylpropanoate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.7 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O2S |
| Inchi Key | CJQWLNNCQIHKHP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | Ethyl 3-mercaptopropionate, Ethyl 3-sulfanylpropanoate, FEMA 3677, Gabitril, N-(4,4-Di(3-methylthien-2-yl)but-3-enyl)nipecotic acid, Tiagabine, Tiagabine, (S)-isomer, Ethyl 3-mercaptopropanoate, ETHYL 3-mercaptopropionATE, Ethyl 3-sulfanylpropanoic acid, Ethyl 3-sulphanylpropanoate, Ethyl 3-sulphanylpropanoic acid, ethyl 3-mercaptopropanoate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O, CS |
| Compound Name | Ethyl 3-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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3 |
| Smiles | CCOC(=O)CCS |
| 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
FOUND_INto/from Vasconcellea Pubescens (Plant) Rel Props:Reference:ISBN:9788185042138