Diallyl Trisulfide
PubChem CID: 16315
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Diallyl trisulfide, 2050-87-5, ALLYL TRISULFIDE, Allitridin, Trisulfide, di-2-propenyl, Diallyltrisulfide, Diallyl trisulphide, allitridum, diallyltrisulfane, Di-2-propenyl trisulfide, Trisulfide, di-2-propen-1-yl, 8008-99-9, Dasuansu, FEMA No. 3265, 3-(prop-2-enyltrisulfanyl)prop-1-ene, CCRIS 3251, EINECS 218-107-8, 0ZO1U5A3XX, NSC651936, NSC 651936, ALLITRIDE, BRN 1745734, bis(prop-2-en-1-yl)trisulfane, DTXSID9045972, CHEBI:78492, 1,3-Diallyltrisulfane, AI3-35127, NSC-651936, Diprop-2-en-1-yltrisulfane, (CH2=CHCH2S)2S, CHEMBL123040, DIALLYL TRISULFIDE [MI], DTXCID7025972, DIALLYL TRISULFIDE [FHFI], Trisulfide, di-2-propenyl (9CI), 0-01-00-00441 (Beilstein Handbook Reference), DIALLYL TRISULFIDE [WHO-DD], Prop-2-enyl prop-2-enylthio disulfide, NCGC00095290-01, Diallyl Trisulfide (80%), UNII-0ZO1U5A3XX, 3-(allyltrisulfanyl)prop-1-ene, Di-allyl-trisulfide, Allyl trisulfide, 8CI, Trisulfide di-2-propenyl, 1,3-Diallyltrisulfane #, Di-2-propenyl Trisulfides, SCHEMBL562845, SPECTRUM1505014, FEMA 3265, 4,5,6-Trithia-1,8-nonadiene, Diallyl Trisulfide (80per cent), Tox21_111500, BDBM50318454, MSK001687, Diallyl trisulfide, >=97% (HPLC), Diallyl trisulfide, >=98% (HPLC), AKOS006282485, CCG-230978, FD41115, FG36532, NCGC00095290-02, AS-75640, 3-prop-2-enylsulfanyldisulfanylprop-1-ene, CAS-2050-87-5, 1ST001687, DB-003624, HY-117235, CS-0064491, NS00021054, Q17148332, Garlic extract Mixture of mainly diallyldisulfide and diallyl trisulfide |
|---|---|
| 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 | C=CCSSSCC=C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organic trisulfides |
| Description | Volatile component from onion (Allium sativum), garlic (Allium sativum) and other commercial garlics. Potential nutriceutical. Allitridin is found in many foods, some of which are onion-family vegetables, garden onion, soft-necked garlic, and garlic. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 70.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00390, O75762, P00352, Q9F4F7, P15428, P08684, Q92830, P11473, P12276, P27695 |
| Iupac Name | 3-(prop-2-enyltrisulfanyl)prop-1-ene |
| Prediction Hob | 1.0 |
| Class | Organic trisulfides |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Target Id | NPT346, NPT94, NPT151, NPT109 |
| Xlogp | 2.6 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBAXRAHSPKWNCX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.408 |
| Rotatable Bond Count | 6.0 |
| State | Liquid |
| Logd | 2.735 |
| Synonyms | (CH2=CHCH2S)2S, 1,3-Diallyltrisulfane, 4,5,6-Trithia-1,8-nonadiene, Allitridin, Allitridum, Allyl trisulfide, Allyl trisulfide, 8CI, Allyl trisulphide, Dasuansu, DAT, Di-2-propenyl trisulfide, Di-2-propenyl trisulphide, Diallyl trisulfide, Diallyl trisulphide, Diallyltrisulfide, FEMA 3265, Prop-2-enyl prop-2-enylthio disulfide, Trisulfide, di-2-propenyl, Trisulfide, di-2-propenyl (9CI), DATS, Allyl trisulfide, 8ci, Trisulfide, di-2-propenyl (9ci), Allitridi, allyl trisulfide, di-2-propenyl trisulfide, di-2-propenyl trisulphide, diallyl trisulfide, diallyl trisulfidea, diallyl trisulphide, diallyl trisulfide, diallyl trisulfidea, diallyl-trisulfide, trisulfide, di-2-propenyl |
| Esol Class | Soluble |
| Functional Groups | C=CC, CSSSC |
| Compound Name | Diallyl Trisulfide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 177.994 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 177.994 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 178.3 |
| 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 | -2.2129514 |
| Inchi | InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2 |
| Smiles | C=CCSSSCC=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:Source_db:fooddb_chem_all - 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 Schoenoprasum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11237191 - 7. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Reference:https://doi.org/10.1111/1750-3841.12118 - 8. Outgoing r'ship
FOUND_INto/from Allium Victorialis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 9. Outgoing r'ship
FOUND_INto/from Aniba Megaphylla (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643483 - 11. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2068 - 12. Outgoing r'ship
FOUND_INto/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Mansoa Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1051 - 19. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1051 - 20. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Satureja Hortensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2068 - 22. Outgoing r'ship
FOUND_INto/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2068 - 23. Outgoing r'ship
FOUND_INto/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2068 - 24. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2068