Dimethyl Disulfide
PubChem CID: 12232
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| Compound Synonyms | Dimethyl disulfide, 624-92-0, METHYL DISULFIDE, Dimethyldisulfide, Dimethyl disulphide, DMDS, Disulfide, dimethyl, (Methyldisulfanyl)methane, 2,3-Dithiabutane, Methyldisulfide, Methyldithiomethane, (Methyldithio)methane, Sulfa-hitech, dimethyldisulphide, Methyldisulfanylmethane, FEMA No. 3536, NSC 9370, 1,2-Dimethyldisulfane, CCRIS 2939, HSDB 6400, EINECS 210-871-0, MFCD00008561, UNII-3P8D642K5E, CHEBI:4608, AI3-25305, 3P8D642K5E, NSC-9370, DTXSID4025117, (CH3S)2, EC 210-871-0, Dimethyl-d6 disulfide, Paladin, UN2381, dimethydisulfide, methyl disulphide, Dimethyl disulfane, Disulfide dimethyl, MeS-SMe, Disulfide, dimethyl-, methyldisulfanyl methane, Dimethyl disulfide, 99%, (Methyldisulfanyl)methane #, Dimethyl disulfide, >=99%, WLN: 1SS1, DTXCID805117, METHYL DISULFIDE [HSDB], CHEMBL1347061, Dimethyl disulfide, >=99.0%, DIMETHYL DISULFIDE [FHFI], NSC9370, BDBM233038, Dimethyl disulfide, >=98%, FG, EINECS 272-923-9, Tox21_201525, MSK001203, AKOS009157459, Dimethyl disulfide, analytical standard, UN 2381, NCGC00091798-01, NCGC00091798-02, NCGC00259075-01, CAS-624-92-0, Dimethyl disulfide, natural, >=98%, FG, 1ST001203, D0714, Dimethyl disulfide, purum, >=98.0% (GC), NS00001484, EN300-36043, InChI=1/C2H6S2/c1-3-4-2/h1-2H, C08371, E78981, A833808, Dimethyl disulfide [UN2381] [Flammable liquid], Q419800, F0001-1676, 210-871-0 |
|---|---|
| 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 | CSSC |
| Heavy Atom Count | 4.0 |
| Classyfire Class | Organic disulfides |
| Description | Isolated from garlic oil (Allium sativum), also in onion (Allium cepa), ramsons (Allium ursinum), morello cherry, melon, pineapple, strawberry, wheat bread, cocoa, roasted barley, roasted filberts, roasted peanuts, crispbread, American potato chips, soybean and other foodstuffs. Flavouring ingredient. Dimethyldisulfide is a volatile organic compound. Methyl disulfide is occasionally found as a volatile component of normal human breath and biofluids. Dimethyldisulfide is one of the representative volatile components found in oral malodor. Dimethyldisulfide concentrations in breath is a practical noninvasive way to assess recent exposure to sulfur compounds in sulfate pulp mills, and therefore it should be applicable to workplaces contaminated. (PMID: 5556886, 14691119, 11236158, 8481097). |
| Classyfire Subclass | Dialkyldisulfides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 6.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16473, Q13951, Q03181, P05412 |
| Iupac Name | (methyldisulfanyl)methane |
| Prediction Hob | 1.0 |
| Class | Organic disulfides |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Target Id | NPT210 |
| Xlogp | 1.8 |
| Superclass | Organosulfur compounds |
| Subclass | Dialkyldisulfides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C2H6S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQOXQRCZOLPYPM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -2.863 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 2.151 |
| Synonyms | (Methyldisulfanyl)methane, (Methyldithio)methane, 2,3-Dithiabutane, Dimethyl disulphide, Dimethyldisulfide, Dimethyldisulphide, Disulfide dimethyl, Disulfide, dimethyl, DMDS, FEMA 3536, Methyl disulfide, Methyl disulfide (8CI), Methyl disulphide, Methyldisulfanylmethane, Methyldisulfide, Methyldithiomethane, Sulfa-hitech, Sulfa-hitech 0382, Dimethyl disulfide, (methyldithio)Methane, dimethyl disulde, dimethyl disulfide, dimethyl disulfidea, dimethyl disulphide, dimethyl disulfide, dimethyl disulfidea, dimethyl-disulfide, dimethyldisulfide, methyl disulfide |
| Substituent Name | Dialkyldisulfide, Sulfenyl compound, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CSSC |
| Compound Name | Dimethyl Disulfide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 93.9911 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 93.9911 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 94.2 |
| 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 | -1.4731648 |
| Inchi | InChI=1S/C2H6S2/c1-3-4-2/h1-2H3 |
| Smiles | CSSC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dialkyldisulfides |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0 - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Reference:https://doi.org/10.1021/jf9907034 - 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:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Reference:ISBN:9780896038776 - 9. Outgoing r'ship
FOUND_INto/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22916330 - 12. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:ISBN:9788171360536 - 14. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248 - 16. Outgoing r'ship
FOUND_INto/from Cassia Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700409 - 17. Outgoing r'ship
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FOUND_INto/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090106 - 24. Outgoing r'ship
FOUND_INto/from Paederia Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:fooddb_chem_all - 26. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all - 27. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643360 - 28. Outgoing r'ship
FOUND_INto/from Rosa Centifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643360 - 29. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Sauromatum Venosum (Plant) Rel Props:Reference:ISBN:9788172363093 - 31. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643741