Thiosulfinate
PubChem CID: 58219327
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| Compound Synonyms | thiosulfinate, 1-hydroxy-1,2-di[(1E)-1-propen-1-yl]disulfanium, 1-hydroxy-1,2-di((1E)-1-propen-1-yl)disulfanium, (E)-1-((E)-prop-1-enyl)sulfinylsulfanylprop-1-ene, (E)-1-[(E)-prop-1-enyl]sulfinylsulfanylprop-1-ene, Propenyl-SS(O)-Propenyl, SCHEMBL12728371, CHEBI:183507, NS00093832, (E,E)-S-prop-1-en-1-yl prop-1-ene-1-sulfinothioate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | C/C=C/SS=O)/C=C/C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Thiosulfinic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 138.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[(E)-prop-1-enyl]sulfinylsulfanylprop-1-ene |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10OS2 |
| Inchi Key | GYJUUWJKEUIYPF-GGWOSOGESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | thiosulfinate |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/SS(=O)/C=C/C |
| Compound Name | Thiosulfinate |
| Exact Mass | 162.017 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.017 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 162.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-6H,1-2H3/b5-3+,6-4+ |
| Smiles | C/C=C/SS(=O)/C=C/C |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11242829 - 3. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17711341