Allyl methyl trisulfide
PubChem CID: 61926
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| Compound Synonyms | ALLYL METHYL TRISULFIDE, 34135-85-8, Methyl allyl trisulfide, Trisulfide, methyl 2-propenyl, Allyl methyl trisulphide, 3-(methyltrisulfanyl)prop-1-ene, Methyl 2-propenyl trisulfide, Methylallyl trisulfide, 1-Allyl-3-methyltrisulfane, Trisulfide, allyl methyl, FEMA No. 3253, CCRIS 3265, Methyl allyl trisulphide, EINECS 251-843-8, UNII-983O8ZL28A, 4,5,6-Trithia-1-heptene, DTXSID30187717, 983O8ZL28A, METHYL ALLYL TRISULFIDE [MI], ALLYL METHYL TRISULFIDE [FHFI], 1-methyl-3-(prop-2-en-1-yl)trisulfane, Methylallyltrisulfide, Trisulfide methyl 2-propenyl, Methyl 2-propenyl trisulphide, SCHEMBL534079, 3-(methyltrisulfanyl)-1-propene, DTXCID90110208, 1-Methyl-3-(prop-2-en-1-yl)trisulphane, DB-003719, HY-134900, CS-0163777, NS00054914, A822088, Q27272080 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CSSSCC=C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organic trisulfides |
| Description | Constituent of Allium sativum (garlic oil) and other Allium subspecies Methyl 2-propenyl trisulfide is found in garlic, soft-necked garlic, and onion-family vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 44.2 |
| 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-(methyltrisulfanyl)prop-1-ene |
| Prediction Hob | 1.0 |
| Class | Organic trisulfides |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.0 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGMPRNFEEAJLAJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -4.244 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 2.57 |
| Synonyms | 1-Allyl-3-methyltrisulfane, 4,5,6-Trithia-1-heptene, Allyl methyl trisulfide, Allyl methyl trisulphide, Methyl allyl trisulfide, Methyl allyl trisulphide, Methylallyl trisulfide, Trisulfide, allyl methyl, Trisulfide, methyl 2-propenyl, Methyl 2-propenyl trisulphide, MATS, Trisulfide methyl 2-propenyl, 1-Methyl-3-(prop-2-en-1-yl)trisulphane, 9,19-cyclo-14-Methylcholestan-3-ol, Pollinasterol, allyl methyl trisulfide, allyl methyl trisulfidea, allyl methyl trisulphide, allyl methyl trisulfidea, allylmethyl trisulphides, allylmethyl mono-, di and trisulphides, methyl allyl trisulfide, methylallyl trisulphide, trisulfide, methyl 2-propenyl |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CSSSC |
| Compound Name | Allyl methyl trisulfide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 151.979 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 151.979 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 152.3 |
| 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 | -1.7740158000000001 |
| Inchi | InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3 |
| Smiles | CSSSCC=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Organic trisulfides |
- 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:Reference:ISBN:9788172362140 - 3. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Reference:https://doi.org/10.1093/jme/tjv016 - 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 Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Mansoa Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1051 - 16. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1051 - 17. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all