Diallyl Disulfide
PubChem CID: 16590
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| Compound Synonyms | DIALLYL DISULFIDE, 2179-57-9, Allyl disulfide, Diallyldisulfide, Diallyl disulphide, 1,2-Diallyldisulfane, Disulfide, di-2-propenyl, Allyl disulphide, 2-Propenyl disulphide, 4,5-Dithia-1,7-octadiene, 2-Propenyl disulfide, 3-(prop-2-enyldisulfanyl)prop-1-ene, FEMA No. 2028, 3-Allyldisulfanyl-Propene, Di(2-propenyl) disulfide, 5HI47O6OA7, CCRIS 6290, CHEBI:4488, HSDB 595, 3-(Allyldisulfanyl)-1-propene, DTXSID9035206, di-2-propenyldisulfide, EINECS 218-548-6, MFCD00008656, NSC 29228, NSC-29228, BRN 1699241, 3-(prop-2-en-1-yldisulfanyl)prop-1-ene, AI3-35128, ALLYL DISULFIDE [FHFI], Disulfide, di-2-propen-1-yl, CHEMBL366603, 3,3'-dithiobis(prop-1-ene), Di-2-propenyl disulfide, 9CI, DIALLYL DISULFIDE [HSDB], DTXCID7015206, ALLYL DISULFIDE [USP-RS], NSC29228, 3,3'-disulfanediylbis(prop-1-ene), ALLYL DISULFIDE (USP-RS), Diallyl Disulphide, Allyl Disulfide, allyll disulfide, Diallyl Disulphide (Technical grade, >80%), diallyldisulphide, 3-(allyldisulfanyl)prop-1-ene, Garlicin?, di-allyl-disulfide, diAllS2, 2Propenyl disulfide, 2Propenyl disulphide, di-Propenyl disulfide, Disulfide, di2propenyl, Di(2propenyl) disulfide, di-2-Propenyl disulfide, 4,5Dithia1,7octadiene, UNII-5HI47O6OA7, Diallyl disulfide (Standard), SCHEMBL93944, SPECTRUM1505174, Allyl disulfide, >=80%, FG, FEMA 2028, 3-(Allyldisulfanyl)-1-propene #, HY-W015635R, Tox21_302178, BDBM50318453, Diallyl disulfide, >=98% (HPLC), NSC797351, Diallyl disulfide, analytical standard, AKOS015840490, Allyl disulfide, technical grade, 80%, CCG-214421, FD59865, HY-W015635, NSC-797351, NCGC00095294-01, NCGC00095294-02, NCGC00255533-01, NCI60_002410, CAS-2179-57-9, DB-003623, D0071, NS00012207, C08369, D89587, EN300-691227, Q419633, SR-05000002379, SR-05000002379-1, 218-548-6 |
|---|---|
| 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=CCSSCC=C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Allyl sulfur compounds |
| Description | Isolated from garlic (Allium sativa). Garlicin is found in onion-family vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 58.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75762, P00352, P16050, P15428, P08684, P11473, P27695 |
| Iupac Name | 3-(prop-2-enyldisulfanyl)prop-1-ene |
| Prediction Hob | 1.0 |
| Class | Organic disulfides |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Target Id | NPT346, NPT94, NPT792, NPT151, NPT109 |
| Xlogp | 2.2 |
| Superclass | Organosulfur compounds |
| Subclass | Dialkyldisulfides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFRGXCVKLLPLIP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.508 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.739 |
| Synonyms | 2-Propenyl disulfide, 2-Propenyl disulphide, 3-(Allyldisulfanyl)-1-propene, 3-(Allyldisulphanyl)-1-propene, 3,3'-Disulfanediylbis(prop-1-ene), 3,3'-Disulphanediylbis(prop-1-ene), 3,3'-Dithiobis(prop-1-ene), Allyl disulphide, Diallyl disulphide, Hexahydrodihydroxy-1(3H)-isobenzofuranone, 4,5-Dithia-1,7-octadiene, Allyl disulfide, Diallyl disulfide, FEMA 2028, Garlicin?, Di-2-propenyl disulphide, 9ci, Allitin, Garlicin, Allyll disulfide, 1,2-(2-Propenyl)-disulphane, allitin, allyl disulfide, allyl disulfide(diallyl disulfide), allyl disulphide, allyl-disulfide, di-2-propenyl disulfide, diallyl disulfide, diallyl disulfidea, diallyl disulphide, diallyl disulfide, diallyl disulfidea, diallyl sulfidea, diallyl sulfide, diallyl sulfidea, diallyl-disulfide |
| Substituent Name | Dialkyldisulfide, Sulfenyl compound, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CSSC |
| Compound Name | Diallyl 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 | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.8029359999999999 |
| Inchi | InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2 |
| Smiles | C=CCSSCC=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Allyl sulfur compounds |
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FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Reference:ISBN:9788172361266 - 6. Outgoing r'ship
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FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662606 - 8. Outgoing r'ship
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FOUND_INto/from Allium Carolinianum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Allium Consanguineum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
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FOUND_INto/from Allium Humile (Plant) Rel Props:Reference: - 16. Outgoing r'ship
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FOUND_INto/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Allium Monspessulanum (Plant) Rel Props:Reference: - 19. Outgoing r'ship
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FOUND_INto/from Allium Przewalskianum (Plant) Rel Props:Reference: - 22. Outgoing r'ship
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FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Source_db:fooddb_chem_all - 26. Outgoing r'ship
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FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
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FOUND_INto/from Allium Victorialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
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FOUND_INto/from Aniba Duckei (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
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FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643483 - 38. Outgoing r'ship
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FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2068 - 40. Outgoing r'ship
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FOUND_INto/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
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FOUND_INto/from Descurainia Sophia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 100. Outgoing r'ship
FOUND_INto/from Dictamnus Angustifolius (Plant) Rel Props:Reference: - 101. Outgoing r'ship
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FOUND_INto/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 104. Outgoing r'ship
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FOUND_INto/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 113. Outgoing r'ship
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FOUND_INto/from Mansoa Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1051 - 131. Outgoing r'ship
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FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 142. Outgoing r'ship
FOUND_INto/from Satureja Hortensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2068 - 143. Outgoing r'ship
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