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Dimethyl trisulfide

PubChem CID: 19310

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Compound Synonyms Dimethyl trisulfide, 3658-80-8, Trisulfide, dimethyl, Methyl trisulfide, Dimethyl trisulphide, 2,3,4-Trithiapentane, (methyltrisulfanyl)methane, DIMETHYLTRISULFIDE, dimethyltrisulfane, FEMA No. 3275, DMTS, trisulfane, dimethyl-, 3E691T3NL1, CH3SSSCH3, EINECS 222-910-9, NSC 97324, NSC-97324, AI3-26172, DTXSID9063118, DIMETHYL TRISULFIDE [FHFI], 2,3,4-Trithiapentane, NSC 97324, UNII-3E691T3NL1, Dimethyl trisufide, 2,4-Trithiapentane, MFCD00039808, 1,3-Dimethyltrisulfane, Methyl trisulfide (8CI), 1,3-Dimethyltrisulfane #, SCHEMBL446658, methylsulfanyldisulfanyl-methane, Dimethyl trisulfide (Standard), CHEBI:4614, DTXCID2039201, MSK2941, Dimethyl trisulfide, >=98%, FG, NSC97324, NSC801680, s6311, AKOS015897465, 1ST2941, HY-128454R, NSC-801680, Dimethyl trisulfide, analytical standard, BS-43830, 1,3-Dimethyltrisulfane (ACD/Name 4.0), DB-003633, HY-128454, CS-0099182, D3418, NS00022106, C08372, D90187, Q5277321, FLAMMABLE LIQUID, N.O.S. (DIMETHYL TRISULPHIDE)
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 CSSSC
Heavy Atom Count 5.0
Classyfire Class Organic trisulfides
Description Found in essential oil of hop (Humulus lupulus), garlic (Allium sativum), shallot (Allium cepa) and ramsons (Allium ursinum)and is also found in pineapple, raw cabbage, kohrabi, roasted filberts, roasted peanuts, edible mushrooms, brussel sprouts, fermented radish, Chinese cabbage, parsnips, scallop and squid. The major off-flavour principle of overcooked brassicas. Flavouring ingredient.
Isotope Atom Count 0.0
Molecular Complexity 12.4
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (methyltrisulfanyl)methane
Prediction Hob 1.0
Class Organic trisulfides
Veber Rule True
Classyfire Superclass Organosulfur compounds
Xlogp 1.3
Superclass Organosulfur compounds
Gsk 4 400 Rule True
Molecular Formula C2H6S3
Prediction Swissadme 0.0
Inchi Key YWHLKYXPLRWGSE-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 1.0
Logs -4.023
Rotatable Bond Count 2.0
State Liquid
Logd 2.291
Synonyms 1,3-Dimethyltrisulfane, 1,3-Dimethyltrisulfane (acd/name 4.0), 2,3,4-Trithiapentane, CH3SSSCH3, Dimethyl disulfide, Dimethyl trisufide, Dimethyl trisulphide, Dimethyltrisulfane, DMTS, FEMA 3275, Methyl trisulfide, Methyl trisulfide (8CI), Methyl trisulfide, 8CI, Trisulfane, dimethyl-, Trisulfide, dimethyl, (Methyltrisulphanyl)methane, (Methyldisulfanyl)methane, (methyldithio)Methane, 2,3-Dithiabutane, Dimethyl disulphide, Dimethyldisulfide, Disulfide dimethyl, DMDS, Methyl disulfide, Methyldisulfanylmethane, Methyldisulfide, Methyldithiomethane, Sulfa-hitech, Sulfa-hitech 0382, Dimethyltrisulphide, 2,3,4-trithiapentane, dimethyl trisulde, dimethyl trisulfide, dimethyl trisulphide, dimethyl trisulfide, dimethyl- trisulfide, dimethyl-trisulfide, methyl trisulfide
Esol Class Very soluble
Functional Groups CSSSC
Compound Name Dimethyl trisulfide
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 125.963
Formal Charge 0.0
Monoisotopic Mass 125.963
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 126.3
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 -1.3413802000000001
Inchi InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3
Smiles CSSSC
Nring 0.0
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Organic trisulfides

  • 1. Outgoing r'ship FOUND_IN to/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Allium Ampeloprasum (Plant) Rel Props:Reference:https://doi.org/10.12692/ijb/4.1.372-377
  • 3. Outgoing r'ship FOUND_IN to/from Allium Ascalonicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662606
  • 4. Outgoing r'ship FOUND_IN to/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Allium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Allium Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Allium Victorialis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21162628
  • 10. Outgoing r'ship FOUND_IN to/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Apium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643483
  • 12. Outgoing r'ship FOUND_IN to/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Brassica Juncea (Plant) Rel Props:Reference:ISBN:9788185042114
  • 16. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Brassica Rapa (Plant) Rel Props:Reference:ISBN:9788171360536
  • 18. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Cassia Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700409
  • 20. Outgoing r'ship FOUND_IN to/from Crambe Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1883
  • 24. Outgoing r'ship FOUND_IN to/from Ferula Asafoetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Ferula Foetida (Plant) Rel Props:Reference:ISBN:9788190648912
  • 26. Outgoing r'ship FOUND_IN to/from Ferula Fukanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Ferula Persica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1574
  • 28. Outgoing r'ship FOUND_IN to/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108
  • 31. Outgoing r'ship FOUND_IN to/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Juniperus Rigida (Plant) Rel Props:Source_db:npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Nasturtium Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700076
  • 40. Outgoing r'ship FOUND_IN to/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090106
  • 42. Outgoing r'ship FOUND_IN to/from Paederia Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Phaseolus Vulgaris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18967983
  • 44. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 46. Outgoing r'ship FOUND_IN to/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Raphanus Raphanistrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698955
  • 48. Outgoing r'ship FOUND_IN to/from Rosa Damascena (Plant) Rel Props:Reference:ISBN:9788172363093
  • 49. Outgoing r'ship FOUND_IN to/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 50. Outgoing r'ship FOUND_IN to/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Sauromatum Venosum (Plant) Rel Props:Reference:ISBN:9788172363093
  • 52. Outgoing r'ship FOUND_IN to/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 53. Outgoing r'ship FOUND_IN to/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 54. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245
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