Methyl sec-butyl disulfide
PubChem CID: 522263
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| Compound Synonyms | Methyl sec-butyl disulfide, Methyl sec-butyl disulphide, 3-Methyl-4,5-dithiahexane, 2-Butylmethyldisulfid, sec-Butyl methyl disulfide, Disulfide, sec-butyl methyl, SCHEMBL18133318, Disulfide, methyl 1-methylpropyl, QTWVOHZEDPQFTP-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CSSCCC))C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organic disulfides |
| Classyfire Subclass | Dialkyldisulfides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 37.1 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(methyldisulfanyl)butane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H12S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTWVOHZEDPQFTP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -3.487 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.333 |
| Synonyms | 2- butyl methyl disulphide, 2-butyl methyl disulphide, methyl sec-butyl disulfide |
| Esol Class | Very soluble |
| Functional Groups | CSSC |
| Compound Name | Methyl sec-butyl disulfide |
| Prediction Hob Swissadme | 0.0 |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8981670000000004 |
| Inchi | InChI=1S/C5H12S2/c1-4-5(2)7-6-3/h5H,4H2,1-3H3 |
| Smiles | CCC(C)SSC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
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