1-Propanesulfinothioic acid, S-propyl ester
PubChem CID: 74761
Connections displayed (default: 10).
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| Compound Synonyms | 1948-52-3, 1-Propanesulfinothioic acid, S-propyl ester, s-propyl propane-1-sulfinothioate, 1-propylsulfinylsulfanylpropane, S-Propyl propane-1-thiosulphinate, S-Propyl 1-propanesulfinothioate, S-Propyl propane-1-thiosulfinate, EINECS 217-755-9, NSC 23131, S-propyl propanethiosulfinate, CHEMBL1224166, dipropyl thiosulfinate, nPropyl-SS(O)-nPropyl, propyl propylthiosulfinate, SCHEMBL7033573, Allicin + 4H (not validated), CHEBI:91021, DTXSID20875636, NSC23131, BDBM50325647, MFCD00884978, NSC-23131, S-Propyl 1-propanesulfinothioate, 9CI, SY359054, propane-1-thiosulfinic acid S-propyl ester, NS00046546, 1-Propanesulfinothioic acid, S-1-propyl ester, 1-[(PROPANE-1-SULFINYL)SULFANYL]PROPANE, Q27163023, InChI=1/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H |
|---|---|
| Topological Polar Surface Area | 61.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Description | Isolated from onions, garlic and other alliums. S-Propyl 1-propanesulfinothioate is found in onion-family vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 83.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P07858, P07711, Q95PM0 |
| Iupac Name | 1-propylsulfinylsulfanylpropane |
| Prediction Hob | 1.0 |
| Class | Thiosulfinic acid esters |
| Target Id | NPT214, NPT469 |
| Xlogp | 1.6 |
| Superclass | Organic acids and derivatives |
| Molecular Formula | C6H14OS2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPRZAEWSYWTDSQ-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.216 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 0.691 |
| Synonyms | 1-Propanesulfinothioic acid, S-propyl ester, O-benzoylthiamine, S-Propyl 1-propanesulfinothioate, 9CI, S-Propyl propane-1-thiosulphinate, Dipropyl thiosulfinate, Propyl propanethiosulfinate, Propyl propylthiosulfinate, S-Propyl propane-1-thiosulfinate, 1-Propanesulfinothioate, S-propyl ester, 1-Propanesulphinothioate, S-propyl ester, 1-Propanesulphinothioic acid, S-propyl ester, Dipropyl thiosulfinic acid, Dipropyl thiosulphinate, Dipropyl thiosulphinic acid, Propyl propanethiosulfinic acid, Propyl propanethiosulphinate, Propyl propanethiosulphinic acid, Propyl propylthiosulfinic acid, Propyl propylthiosulphinate, Propyl propylthiosulphinic acid, S-Propyl propane-1-thiosulfinic acid, S-Propyl propane-1-thiosulphinic acid, S-Propyl 1-propanesulfinothioic acid, S-Propyl 1-propanesulphinothioate, S-Propyl 1-propanesulphinothioic acid, O-Benzoylthiamine, S-Propyl 1-propanesulfinothioate, 9ci, S-Propyl 1-propanesulfinothioate, S-Propyl propanethiosulfinic acid, S-Propyl propanethiosulphinate, S-Propyl propanethiosulphinic acid |
| Compound Name | 1-Propanesulfinothioic acid, S-propyl ester |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.049 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.049 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 166.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -1.5806281999999996 |
| Inchi | InChI=1S/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H3 |
| Smiles | CCCSS(=O)CCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Thiosulfinic acid esters |
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FOUND_INto/from Mimosa Abstergens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Mimosa Amara (Plant) Rel Props:Reference: - 3. Outgoing r'ship
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FOUND_INto/from Mimosa Invisa (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Mimosa Pigra (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Mimosa Pudica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Mimosa Rubicaulis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Mimosa Spinisilqua (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Mimosa Suma (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Mimosa Tenuiflora (Plant) Rel Props:Reference: