Dipropyl tetrasulfide
PubChem CID: 104285
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| Compound Synonyms | Dipropyl tetrasulfide, Dipropyl tetrasulphide, 52687-98-6, 1-(propyltetrasulfanyl)propane, Tetrasulfide, dipropyl, R5ZTZ4GX48, TETRASULPHIDE, DIPROPYL, DTXSID70200656, dipropyltetrasulfide, Dipropyltetrasulphane, EINECS 258-103-3, 14-Dipropyltetrasulfane, 14-Dipropyltetrasulphane, Methylpropyl tetrasulphide, 1,4-Dipropyltetrasulfane, UNII-R5ZTZ4GX48, SCHEMBL112636, CHEMBL2030130, DTXCID00123147, DB-254543, NS00058697, Q67879851 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCSSSSCCC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Sulfenyl compounds |
| Description | Methylpropyl tetrasulfide, also known as 14-dipropyltetrasulfane, is a member of the class of compounds known as sulfenyl compounds. Sulfenyl compounds are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl). Methylpropyl tetrasulfide can be found in garden onion, which makes methylpropyl tetrasulfide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 49.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-(propyltetrasulfanyl)propane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C6H14S4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJKGKILUTIBVOI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -5.218 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.439 |
| Synonyms | dipropyl tetrasulfide, dipropyl-tetrasulfide, propyl tetrasulfide, di |
| Esol Class | Soluble |
| Functional Groups | CSSSSC |
| Compound Name | Dipropyl tetrasulfide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 213.998 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 213.998 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 214.4 |
| 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 |
| Esol | -2.9629651999999993 |
| Inchi | InChI=1S/C6H14S4/c1-3-5-7-9-10-8-6-4-2/h3-6H2,1-2H3 |
| Smiles | CCCSSSSCCC |
| Nring | 0.0 |
| 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 Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Reference:https://doi.org/10.1021/jf9907034 - 3. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Reference:https://doi.org/10.1021/jf9907034 - 5. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776