Butyl methyl disulfide
PubChem CID: 521941
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| Compound Synonyms | Methyl butyl disulfide, Butyl methyl disulfide, Disulfide, butyl methyl, 2,3-dithiaheptane, 60779-24-0, Methyl n-butyl disulfide, 1-(Methyldisulfanyl)butane, n-Butyl methyl disulfide, 6236S3K4VV, Methyl n-butyl disulphide, 2,3-Diathiaheptane, 1-butyl-2-methyldisulfane, SCHEMBL575853, UNII-6236S3K4VV, DTXSID20334793, NS00120014 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCSSC |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organic disulfides |
| Classyfire Subclass | Dialkyldisulfides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 29.3 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(methyldisulfanyl)butane |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H12S2 |
| Inchi Key | ABUPWXCYFWRZKL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | butyl methyl disulfide, methyl butyl disulfide |
| Esol Class | Very soluble |
| Functional Groups | CSSC |
| Compound Name | Butyl methyl disulfide |
| Exact Mass | 136.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.038 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 136.3 |
| 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/C5H12S2/c1-3-4-5-7-6-2/h3-5H2,1-2H3 |
| Smiles | CCCCSSC |
| 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 - 3. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776