Methanesulfinothioic acid, S-1-propenyl ester
PubChem CID: 10129986
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| Compound Synonyms | 119052-99-2, Me-S(O)S-Propenyl, SCHEMBL7028376, SCHEMBL7028377, FCQZRAVPZFRUNA-ONEGZZNKSA-N, DTXSID901265703, trans-1-Propenyl methyl thiosulfinate, NS00093838, S-(1E)-1-Propen-1-yl methanesulfinothioate, Methanesulfinothioic acid, S-1-propenyl ester |
|---|---|
| Topological Polar Surface Area | 61.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Description | Trans-1-propenyl methyl thiosulfinate is a member of the class of compounds known as thiosulfinic acid esters. Thiosulfinic acid esters are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). Trans-1-propenyl methyl thiosulfinate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Trans-1-propenyl methyl thiosulfinate can be found in soft-necked garlic, which makes trans-1-propenyl methyl thiosulfinate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 87.7 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-methylsulfinylsulfanylprop-1-ene |
| Nih Violation | True |
| Class | Thiosulfinic acid esters |
| Xlogp | 0.6 |
| Superclass | Organic acids and derivatives |
| Is Pains | False |
| Molecular Formula | C4H8OS2 |
| Inchi Key | FCQZRAVPZFRUNA-ONEGZZNKSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | (1E)-1-(Methanesulphinylsulphanyl)prop-1-ene, trans-1-Propenyl methyl thiosulfinic acid, trans-1-Propenyl methyl thiosulphinate, trans-1-Propenyl methyl thiosulphinic acid |
| Compound Name | Methanesulfinothioic acid, S-1-propenyl ester |
| Kingdom | Organic compounds |
| Exact Mass | 136.002 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 136.002 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 136.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3-4H,1-2H3/b4-3+ |
| Smiles | C/C=C/SS(=O)C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Thiosulfinic acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all