Methyl propyl trisulfide
PubChem CID: 5319765
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| Compound Synonyms | Methyl propyl trisulfide, 17619-36-2, Trisulfide, methyl propyl, Methyl propyl trisulphide, Propyl methyl trisulfide, 1-(methyltrisulfanyl)propane, FEMA No. 3308, UNII-ON3O10BZAN, ON3O10BZAN, CCRIS 3267, EINECS 241-594-3, Methylpropyl trisulphide, 2,3,4-Trithiaheptane, 1-METHYL-3-PROPYLTRISULFANE, DTXSID7066225, FEMA 3308, METHYL PROPYL TRISULFIDE [FHFI], Methylpropyltrisulfide, 1-(methyltrisulanyl)propane, 1-Methyl-3-propyltrisulphane, SCHEMBL3506438, DTXCID6035605, CHEBI:173654, Methyl propyl trisulfide, 50%, FG, NSC800738, AKOS006282484, NSC-800738, DB-003726, NS00021757, Q27285743 |
|---|---|
| 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 | CCCSSSC |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organic trisulfides |
| Description | Volatile flavouring component of onion oil, leeks and other Allium subspecies Also present in French fried potato and cocoa. Methyl propyl trisulfide is found in many foods, some of which are garden onion, potato, cocoa and cocoa products, and soft-necked garlic. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 30.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(methyltrisulfanyl)propane |
| Prediction Hob | 1.0 |
| Class | Organic trisulfides |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.2 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H10S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOYASYRPGHCQHW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.394 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.986 |
| Synonyms | 2,3,4-Trithiaheptane, FEMA 3308, Methyl propyl trisulphide, Methylpropyl trisulphide, Propyl methyl trisulfide, Trisulfide, methyl propyl, 1-Methyl-3-propyltrisulphane, methyl propyl trisulfide, methyl-propyl-trisulfide |
| Esol Class | Very soluble |
| Functional Groups | CSSSC |
| Compound Name | Methyl propyl trisulfide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 153.994 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 153.994 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 154.3 |
| 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 | -1.944015 |
| Inchi | InChI=1S/C4H10S3/c1-3-4-6-7-5-2/h3-4H2,1-2H3 |
| Smiles | CCCSSSC |
| 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 Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Reference:https://doi.org/10.1093/jme/tjv016 - 6. Outgoing r'ship
FOUND_INto/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all