Diisopropyl trisulfide
PubChem CID: 80046
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| Compound Synonyms | Diisopropyl trisulfide, 5943-34-0, Diisopropyl trisulphide, 2-(propan-2-yltrisulfanyl)propane, UNII-4FQ8084070, EINECS 227-703-7, 2,6-dimethyl-3,4,5-trithiaheptane, ISOPROPYL TRISULFIDE, 4FQ8084070, FEMA NO. 3968, DTXSID50208155, DIISOPROPYLTRISULFIDE, MFCD00040042, 1,3-diisopropyltrisulfane, bis(propan-2-yl)trisulfane, SCHEMBL3503167, DTXCID70130646, WUZSBMCRYUJOEU-UHFFFAOYSA-N, DIISOPROPYL TRISULFIDE[FHFI], DIISOPROPYL TRISULFIDE [FHFI], AKOS006272054, AS-57765, DB-003631, D4300, NS00046676, D90271, Q27259535 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCSSSCC)C)))))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organic trisulfides |
| Description | Diisopropyl trisulfide is a member of the class of compounds known as organic trisulfides. Organic trisulfides are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Diisopropyl trisulfide is a garlic and sulfury tasting compound found in garden onion, which makes diisopropyl trisulfide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 53.3 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(propan-2-yltrisulfanyl)propane |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H14S3 |
| Inchi Key | WUZSBMCRYUJOEU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2,6-dimethyl-3,4,5-trithiaheptane, DIIsopropyl phosphate, DIIsopropyl trisulphide, diisopropyl trisulfide |
| Esol Class | Soluble |
| Functional Groups | CSSSC |
| Compound Name | Diisopropyl trisulfide |
| Exact Mass | 182.026 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.026 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 182.4 |
| 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/C6H14S3/c1-5(2)7-9-8-6(3)4/h5-6H,1-4H3 |
| Smiles | CC(C)SSSC(C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025