(E)-1-Propene-1-sulfenic acid
PubChem CID: 20371837
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| Compound Synonyms | (E)-1-Propene-1-sulfenic acid, trans 1-propenylsulfenate, (E) 1-propenylsulfenate, (e)-1-propenesulfenic acid, (E) 1-propenylsulfenic acid, (E)-prop-1-en-1-SO-peroxol, CHEBI:183057, (1E)-prop-1-ene-1-SO-thioperoxol, (E)-S-prop-1-en-1-ylthiohydroperoxide |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | C/C=C/SO |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Sulfenyl compounds |
| Description | (e)-1-propene-1-sulfenic acid, also known as trans 1-propenylsulfenate, is a member of the class of compounds known as sulfenyl compounds. Sulfenyl compounds are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl) (e)-1-propene-1-sulfenic acid is soluble (in water) and a very weakly acidic compound (based on its pKa). (e)-1-propene-1-sulfenic acid can be found in garden onion and onion-family vegetables, which makes (e)-1-propene-1-sulfenic acid a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 33.9 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-hydroxysulfanylprop-1-ene |
| Class | Sulfenic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 0.7 |
| Superclass | Organic acids and derivatives |
| Subclass | Sulfenic acids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H6OS |
| Inchi Key | MJPOWQTYEJVYKF-NSCUHMNNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-Propenylsulfenate, 1-Propenylsulfenic acid, 1-Propenylsulphenate, 1-Propenylsulphenic acid, (e)-1-Propene-1-sulfenate, (e)-1-Propene-1-sulphenate, (e)-1-Propene-1-sulphenic acid, propenyl sulfenic acid, propenylsulfenic acid |
| Substituent Name | Sulfenic acid, Sulfenyl compound, So-thioperoxol, Hydrocarbon derivative, Organosulfur compound, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/SO |
| Compound Name | (E)-1-Propene-1-sulfenic acid |
| Kingdom | Organic compounds |
| Exact Mass | 90.0139 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 90.0139 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 90.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C3H6OS/c1-2-3-5-4/h2-4H,1H3/b3-2+ |
| Smiles | C/C=C/SO |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sulfenyl compounds |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729