Disulfide, 1-methylpropyl propyl
PubChem CID: 521902
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| Compound Synonyms | Disulfide, 1-methylpropyl propyl, n-Propyl sec-butyl disulfide, 59849-54-6, sec-Butyl propyl disulfide, n-propyl s-butyl disulfide, 3-Methyl-4,5-dithiaoctane, 1-Propyl sec-butyl disulfide, SCHEMBL20858115, DTXSID60334772 |
|---|---|
| Ghose Rule | True |
| 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 | CCCSSCCC))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organic disulfides |
| Classyfire Subclass | Dialkyldisulfides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 54.9 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(propyldisulfanyl)butane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H16S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHTNPVYWCGRQEA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.69 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.317 |
| Synonyms | 1-methyl propyl propyl disulfide |
| Esol Class | Soluble |
| Functional Groups | CSSC |
| Compound Name | Disulfide, 1-methylpropyl propyl |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.069 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.3 |
| 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 | -2.5008017999999996 |
| Inchi | InChI=1S/C7H16S2/c1-4-6-8-9-7(3)5-2/h7H,4-6H2,1-3H3 |
| Smiles | CCCSSC(C)CC |
| Nring | 4.0 |
| 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 Acmella Radicans (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1524 - 2. Outgoing r'ship
FOUND_INto/from Ferula Assafoetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ferula Fukanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all