S-1-Propenyl 2-propenesulfinothioate
PubChem CID: 10558949
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| Compound Synonyms | S-1-Propenyl 2-propenesulfinothioate, Allyl-SS(O)-Propenyl, 134568-42-6, SCHEMBL7030690, SCHEMBL7031678, DTXSID901242602, NS00093844, S-(1E)-1-Propen-1-yl 2-propene-1-sulfinothioate, (1E)-1-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene |
|---|---|
| Topological Polar Surface Area | 61.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Description | Constituent of Allium subspecies S-1-Propenyl 2-propenesulfinothioate is found in onion-family vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 129.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-prop-2-enylsulfinylsulfanylprop-1-ene |
| Prediction Hob | 1.0 |
| Class | Thiosulfinic acid esters |
| Xlogp | 1.4 |
| Superclass | Organic acids and derivatives |
| Molecular Formula | C6H10OS2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UALJWNWDDJRJTL-HWKANZROSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 4.0 |
| Synonyms | S-1-Propenyl 2-propenesulfinothioate, S-1-Propenyl 2-propenesulfinothioic acid, S-1-Propenyl 2-propenesulphinothioate, S-1-Propenyl 2-propenesulphinothioic acid, (1E)-1-[(Prop-2-ene-1-sulphinyl)sulphanyl]prop-1-ene, trans-1-Propenyl allyl thiosulfinic acid, trans-1-Propenyl allyl thiosulphinate, trans-1-Propenyl allyl thiosulphinic acid |
| Compound Name | S-1-Propenyl 2-propenesulfinothioate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 162.017 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.017 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 162.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -1.4578297999999996 |
| Inchi | InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-5H,2,6H2,1H3/b5-3+ |
| Smiles | C/C=C/SS(=O)CC=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:cmaup_ingredients;fooddb_chem_all;npass_chem_all