Me-SS(O)-Propenyl
PubChem CID: 5319763
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| Compound Synonyms | Me-SS(O)-Propenyl, SCHEMBL7033509, SCHEMBL7033512, DTXSID501275990, Methyl-trans-1-propenyl thiosulfinate, 134568-43-7, S-Methyl (1E)-1-propene-1-sulfinothioate, NS00093837 |
|---|---|
| Topological Polar Surface Area | 61.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Description | Methyl-1-propenyl 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). Methyl-1-propenyl thiosulfinate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl-1-propenyl thiosulfinate can be found in soft-necked garlic, which makes methyl-1-propenyl thiosulfinate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 87.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-methylsulfanylsulfinylprop-1-ene |
| Prediction Hob | 1.0 |
| Class | Thiosulfinic acid esters |
| Xlogp | 0.7 |
| Superclass | Organic acids and derivatives |
| Molecular Formula | C4H8OS2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXYFYPXBSIMFKX-ONEGZZNKSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.404 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.054 |
| Synonyms | {[(1E)-prop-1-ene-1-sulphinyl]sulphanyl}methane, Methyl-1-propenyl thiosulfinic acid, Methyl-1-propenyl thiosulphinate, Methyl-1-propenyl thiosulphinic acid, Methyl-trans-1-propenyl thiosulfinic acid, Methyl-trans-1-propenyl thiosulphinate, Methyl-trans-1-propenyl thiosulphinic acid |
| Compound Name | Me-SS(O)-Propenyl |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.002 |
| Formal Charge | 0.0 |
| 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 |
| Esol | -1.0251941999999996 |
| Inchi | InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3-4H,1-2H3/b4-3+ |
| Smiles | C/C=C/S(=O)SC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Thiosulfinic acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all