Allyl 1-propenyl disulfide
PubChem CID: 5352855
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Allyl prop-1-enyl disulfide, allyl propenyl disulfide, Disulfide, allyl propenyl, 2-Propenyl 1-propenyl disulfide, D5HZ9XV5EI, allyl 1-propenyl disulfide, Fema No. 4823, 1-Propenyl 2-propenyl disulfide, Disulfide, 1-propenyl 2-propenyl, 33368-82-0, UNII-D5HZ9XV5EI, 122156-02-9, (E)-1-propenyl allyl disulfide, Allyl (E)-1-Propenyl disulfide, allyl trans-1-propenyl disulfide, Disulfide,1-propenyl 2-propenyl, allyl (e)-prop-1-enyl-disulfide, DTXSID401294515, (E)-2-Propenyl-1-propenyl disulfide, Disulfide, (1E)-1-propenyl 2-propenyl, Disulfide, 1-propenyl 2-propenyl, (E)-, (E)-1-Allyl-2-(prop-1-en-1-yl)disulfane, Disulfide, (1E)-1-propen-1-yl 2-propen-1-yl, Tetrahydro-2-furanylmethyl 3-(trifluoromethyl)benzoate |
|---|---|
| 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=C/C |
| 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 | (E)-1-(prop-2-enyldisulfanyl)prop-1-ene |
| Prediction Hob | 1.0 |
| Class | Allyl sulfur compounds |
| 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-GQCTYLIASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.254 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.321 |
| Synonyms | (e)-2-Propenyl-1-propenyl disulphide, (e)-2-propenyl-1-propenyl-disulfide |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/SSC, C=CC |
| Compound Name | Allyl 1-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 Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all