Allyl methyl disulfide
PubChem CID: 62434
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| Compound Synonyms | ALLYL METHYL DISULFIDE, 2179-58-0, Methyl allyl disulfide, 3-(methyldisulfanyl)prop-1-ene, Allyl methyl disulphide, Disulfide, methyl 2-propenyl, Methyl 2-propenyl disulfide, methylallyl disulphide, 4,5-dithia-1-hexene, 3-(Methyldisulfanyl)-1-propene, OXW45UTR7B, FEMA No. 3127, Disulfide, allyl methyl, 2-propenylmethyldisulfide, UNII-OXW45UTR7B, 3-(methyldithio)prop-1-ene, CCRIS 3266, CHEBI:6854, FEMA 3127, DTXSID60176199, EINECS 218-549-1, DISULFIDE, METHYL-2-PROPENYL, ALLYL METHYL DISULFIDE [FHFI], METHYL ALLYL DISULPHIDE, Methylallyldisulfide, methylallyl disulfide, MFCD00040023, 1-allyl-2-methyldisulfane, Methyl 2-propenyl disulphide, SCHEMBL548935, SCHEMBL9535067, DTXCID9098690, 3-(Methyldisulphanyl)-1-propene, 3-(Methyldisulfanyl)-1-propene #, AKOS006344179, BS-44089, DB-003718, A1939, CS-0204953, NS00021855, C08383, D88486, EN300-1610756, A815666, Q27107347 |
|---|---|
| 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 | CSSCC=C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Allyl sulfur compounds |
| Description | Constituent of the essential oils of Allium subspecies Flavouring ingredient. Methyl 2-propenyl disulfide is found in many foods, some of which are garden onion, allium (onion), chives, and soft-necked garlic. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 34.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(methyldisulfanyl)prop-1-ene |
| Prediction Hob | 1.0 |
| Class | Organic disulfides |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.6 |
| Superclass | Organosulfur compounds |
| Subclass | Dialkyldisulfides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNZOTQPMYMCTBZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -3.195 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.522 |
| Synonyms | 2-propenylmethyldisulfide, 3-(Methyldisulfanyl)-1-propene, 3-(methyldisulfanyl)prop-1-ene, 3-(Methyldisulphanyl)-1-propene, 3-(methyldithio)prop-1-ene, 4,5-Dithia-1-hexene, Allyl methyl disulfide, Allyl methyl disulphide, Disulfide, allyl methyl, Disulfide, methyl 2-propenyl, FEMA 3127, Methyl 2-propenyl disulphide, Methyl allyl disulfide, Methyl allyl disulphide, Methylallyl disulfide, Methylallyl disulphide, 3-(Methyldithio)prop-1-ene, Methyl 2-propenyl disulfide, 2-Propenylmethyldisulfide, 3-(Methyldisulfanyl)prop-1-ene, allyl methyl disulfide, allyl methyl disulfidea, allyl methyl disulphide, allyl methyl disulfidea, methyl 2-propenyl disulphide, methyl allyl disulfide |
| Substituent Name | Dialkyldisulfide, Sulfenyl compound, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CSSC |
| Compound Name | Allyl methyl 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 | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.3640004000000001 |
| Inchi | InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3 |
| Smiles | CSSCC=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Allyl sulfur compounds |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_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 Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Allium Victorialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Harrisonia Perforata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Mansoa Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1051 - 18. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1051 - 19. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all