Ethyl 2-propenesulfinate
PubChem CID: 6366717
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| Compound Synonyms | Ethyl 2-propenesulfinate, 2-Propene-1-sulfinic acid, ethyl ester, 145428-95-1, ethyl prop-2-ene-1-sulfinate, ethyl-2-propenesulfinate, Ethyl 2-propene sulfinate, SCHEMBL7933315, DTXSID50932589 |
|---|---|
| Topological Polar Surface Area | 45.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Description | Ethyl 2-propene sulfinate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl 2-propene sulfinate can be found in soft-necked garlic, which makes ethyl 2-propene sulfinate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 90.4 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl prop-2-ene-1-sulfinate |
| Nih Violation | False |
| Class | Allyl sulfur compounds |
| Xlogp | 0.9 |
| Superclass | Organosulfur compounds |
| Is Pains | False |
| Molecular Formula | C5H10O2S |
| Inchi Key | FUZBQGFVQBLMHA-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | Ethyl prop-2-ene-1-sulfinic acid, Ethyl prop-2-ene-1-sulphinate, Ethyl prop-2-ene-1-sulphinic acid, Ethyl 2-propene sulfinic acid, Ethyl 2-propene sulphinate, Ethyl 2-propene sulphinic acid |
| Compound Name | Ethyl 2-propenesulfinate |
| Kingdom | Organic compounds |
| Exact Mass | 134.04 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 134.04 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 134.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C5H10O2S/c1-3-5-8(6)7-4-2/h3H,1,4-5H2,2H3 |
| Smiles | CCOS(=O)CC=C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Allyl sulfur compounds |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all