S-2-Propenyl methanesulfinothioate
PubChem CID: 20216915
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| Compound Synonyms | S-2-Propenyl methanesulfinothioate, 104228-49-1, Allyl-SS(O)-Me, methanesulfinothioic acid S-2-propenyl ester, SCHEMBL5552299, 3-methylsulinylsulanylprop-1-ene, DTXSID30603720, CHEBI:173564, 3-(methanesulfinylsulfanyl)prop-1-ene, S-Prop-2-en-1-yl methanesulfinothioate, NS00094689 |
|---|---|
| Topological Polar Surface Area | 61.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Description | Constituent of Allium subspecies S-2-Propenyl methanesulfinothioate is found in soft-necked garlic and onion-family vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 79.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylsulfinylsulfanylprop-1-ene |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C4H8OS2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBZQGJLFMJHRSD-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.43 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.195 |
| Synonyms | Allyl methanethiosulfinate, S-2-Propenyl methanesulfinothioate |
| Compound Name | S-2-Propenyl methanesulfinothioate |
| 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 | 0.0 |
| Esol | -0.8457941999999998 |
| Inchi | InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3H,1,4H2,2H3 |
| Smiles | CS(=O)SCC=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all