S-Methyl 2-propene-1-sulfinothioate
PubChem CID: 5319504
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| Compound Synonyms | S-Methyl 2-propene-1-sulfinothioate, 3-methylsulfanylsulfinylprop-1-ene, 3736-98-9, 2-propenesulfinothioic acid S-methyl ester, Allyl-S(O)S-Me, CHEMBL255815, SCHEMBL7034004, 3-methylsulanylsulinylprop-1-ene, CHEBI:169722, DTXSID901296304, S-Methyl-2-propene-1-thiosulfinate, [(prop-2-ene-1-sulfinyl)sulfanyl]methane, NS00093845 |
|---|---|
| Topological Polar Surface Area | 61.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Description | Constituent of Allium subspecies S-Methyl 2-propene-1-sulfinothioate is found in onion-family vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 79.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-methylsulfanylsulfinylprop-1-ene |
| Prediction Hob | 1.0 |
| Class | Thiosulfinic acid esters |
| Xlogp | 0.7 |
| Superclass | Organic acids and derivatives |
| Molecular Formula | C4H8OS2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIMQNNOENLFVMT-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.384 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.033 |
| Synonyms | S-Methyl 2-propene-1-sulfinothioate, S-Methyl 2-propene-1-sulfinothioic acid, S-Methyl 2-propene-1-sulphinothioate, S-Methyl 2-propene-1-sulphinothioic acid, [(Prop-2-ene-1-sulphinyl)sulphanyl]methane, 2-Propenesulfinothioic acid S-methyl ester, AllS(O)sme |
| Compound Name | S-Methyl 2-propene-1-sulfinothioate |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -0.9087942 |
| Inchi | InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3H,1,4H2,2H3 |
| Smiles | CSS(=O)CC=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Thiosulfinic acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all