(E)-1-Propenyl 2-propenyl disulfide
PubChem CID: 5352907
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| Compound Synonyms | (E)-1-Propenyl 2-propenyl disulfide, allyl cis-1-propenyl disulfide, SCHEMBL6130004, Allyl (Z)-1-Propenyl disulfide, allyl (z)-prop-1-enyl-disulfide, CHEBI:173609, KBXOGESWPIVMNJ-XQRVVYSFSA-N, (Z)-1-Propenyl 2-propenyl disulfide, Disulfide, (1Z)-1-propenyl 2-propenyl, Disulfide, (Z)-1-propenyl, 2-propenyl, (Z)-1-(prop-2-enyldisulanyl)prop-1-ene, Disulfide, 1-propenyl 2-propenyl, (Z)-, (Z)-1-Allyl-2-(prop-1-en-1-yl)disulfane, 3-[(1Z)-prop-1-en-1-yldisulfanyl]prop-1-ene, Disulfide, (1Z)-1-propen-1-yl 2-propen-1-yl |
|---|---|
| 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 | C=CCSS/C=CC |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Allyl sulfur compounds |
| Description | (e)-2-propenyl-1-propenyl disulfide is a member of the class of compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS (e)-2-propenyl-1-propenyl disulfide can be found in soft-necked garlic, which makes (e)-2-propenyl-1-propenyl disulfide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-1-(prop-2-enyldisulfanyl)prop-1-ene |
| Prediction Hob | 1.0 |
| Class | Organic disulfides |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.3 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBXOGESWPIVMNJ-XQRVVYSFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.807 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.17 |
| Synonyms | 1-Propenyl 2-propenyl disulfide, 9CI, 4,5-Dithia-1,6-octadiene, Allyl 1-propenyl disulfide, (e)-1-Propenyl 2-propenyl disulphide, 3-[(1Z)-Prop-1-en-1-yldisulphanyl]prop-1-ene, cis-1-Propenyl allyl disulphide, (e)-form-1-propenyl-2-propenyl disulfide,, (z)-2-propenyl-1-propenyl-disulfide, (z)-form-1-propenyl-2-propenyl disulfide,, allyl cis-1-propenyl disulfide |
| Substituent Name | Organic disulfide, Sulfenyl compound, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C/C=CSSC, C=CC |
| Compound Name | (E)-1-Propenyl 2-propenyl disulfide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 146.022 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.022 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 146.3 |
| 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 | -1.9193359999999997 |
| Inchi | InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4- |
| Smiles | C/C=C\SSCC=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Allyl sulfur compounds |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Reference:https://doi.org/10.1021/jf9907034 - 5. Outgoing r'ship
FOUND_INto/from Allium Victorialis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21162628 - 6. Outgoing r'ship
FOUND_INto/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all