Methyl propenyl disulfide
PubChem CID: 5366552
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| Compound Synonyms | Methyl propenyl disulfide, Disulfide, methyl 1-propenyl, Disulfide, methyl propenyl, Methyldithio-1-propene, Methyl (E)-1-propenyl disulfide, FEMA No. 3576, Methyl trans-propenyl disulfide, Methyl 1-propenyl disulfide, Methyl trans-1-propenyl disulfide, trans-1-Propenyl methyl disulfide, Disulfide, methyl propenyl, (E)-, Disulfide, methyl (1E)-1-propenyl, Disulfide, methyl 1-propenyl, (E)-, 23838-19-9, METHYL PROP-1-ENYL DISULFIDE, U35908447Y, (E)-1-propenyl methyl disulfide, METHYL PROPENYL DISULFIDE [FHFI], Methyl-1-propenyl disulphide, 1-(Methyldisulfanyl)-1-propene, UNII-U35908447Y, (E)-1-(methyldisulfanyl)prop-1-ene, Methyl-trans-propenyl disulfide, SCHEMBL3505599, Disulfide, methyl 1-propenyl, E, FUDUFCLRGSEHAJ-ONEGZZNKSA-N, DTXSID901020620, (1E)-1-(Methyldithio)-1-propene, Disulfide, methyl 1-propenyl, trans, (1E)-1-(Methyldisulfanyl)-1-propene, Q27290624 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CSS/C=C/C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organic disulfides |
| Description | Methyl-trans-propenyl disulfide is a member of the class of compounds known as organic disulfides. Organic disulfides are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). Methyl-trans-propenyl disulfide can be found in garden onion and soft-necked garlic, which makes methyl-trans-propenyl disulfide a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 40.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(methyldisulfanyl)prop-1-ene |
| Prediction Hob | 1.0 |
| Class | Organic disulfides |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.6 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUDUFCLRGSEHAJ-ONEGZZNKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.932 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.205 |
| Synonyms | (1E)-1-(Methyldisulphanyl)prop-1-ene, Methyl-trans-propenyl disulphide, (e)-Methyl 1-propenyl disulphide, disulfide, methyl 1-propenyl, methyl-1-propenyl disulphide |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/SSC |
| Compound Name | Methyl propenyl disulfide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 120.007 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 120.007 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 120.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.4804003999999997 |
| Inchi | InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3/b4-3+ |
| Smiles | C/C=C/SSC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Organic disulfides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662606 - 2. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all