Ethyl methyl trisulfide
PubChem CID: 525358
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| Compound Synonyms | Methyl ethyl trisulfide, ethyl methyl trisulfide, (methyltrisulfanyl)ethane, Trisulfide, ethyl methyl, 31499-71-5, 2,3,4-trithiahexane, 1-ethyl-3-methyltrisulfane, Methyl ethyl trisulphide, UNII-OIG918M987, OIG918M987, FEMA NO. 3861, FEMA 3861, DTXSID70185398, METHYL ETHYL TRISULFIDE [FHFI], 2,3,4-Trithiohexane, (methyltrisulanyl)ethane, Ethyl methyl trisulphide, 1-Ethyl-3-methyltrisulphane, SCHEMBL3505510, DTXCID80107889, CHEBI:173584, AKOS006288251, NS00126577, Q27285674, 639-616-5 |
|---|---|
| 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 | CCSSSC |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organic trisulfides |
| Description | Found in durian fruit, cooked beef, crucifers, pork, Chinese chive (Allium tuberosum), Rakkyo (Allium chinense), coffee and roasted peanut aroma. Flavouring for meat products |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 22.0 |
| 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)ethane |
| Prediction Hob | 1.0 |
| Class | Organic trisulfides |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.7 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H8S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEKUTWIJPKGAQT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -3.881 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.587 |
| Synonyms | 2,3,4-Trithiahexane, Dimethyl trisulfide, FEMA 3861, Methyl ethyl trisulfide, Methyl ethyl trisulphide, Trisulfide, ethyl methyl, Ethyl methyl trisulphide, 1-Ethyl-3-methyltrisulphane, ethyl methyl trisulfide |
| Esol Class | Very soluble |
| Functional Groups | CSSSC |
| Compound Name | Ethyl methyl trisulfide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 139.979 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 139.979 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 140.3 |
| 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 | -1.5954476 |
| Inchi | InChI=1S/C3H8S3/c1-3-5-6-4-2/h3H2,1-2H3 |
| Smiles | CCSSSC |
| 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 Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Reference:https://doi.org/10.1021/jf9907034