Butyl methyl trisulfide
PubChem CID: 189722
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| Compound Synonyms | Butyl methyl trisulfide, Trisulfide, butylmethyl, 120047-92-9, 1-(methyltrisulfanyl)butane, Butylmethyl trisulfide, DTXSID10152665, UERQNAZBAUOZKO-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCSSSC |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organic trisulfides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 38.7 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(methyltrisulfanyl)butane |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H12S3 |
| Inchi Key | UERQNAZBAUOZKO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | butyl methyl trisulfide |
| Esol Class | Soluble |
| Functional Groups | CSSSC |
| Compound Name | Butyl methyl trisulfide |
| Exact Mass | 168.01 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.01 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 168.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H12S3/c1-3-4-5-7-8-6-2/h3-5H2,1-2H3 |
| Smiles | CCCCSSSC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Reference:https://doi.org/10.1021/jf9907034 - 2. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Reference:https://doi.org/10.1021/jf9907034