Isopropyl propyl disulfide
PubChem CID: 118529
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| Compound Synonyms | Isopropyl propyl disulfide, Isopropyl propyl disulphide, Disulfide, isopropyl propyl, 33672-51-4, 1-(propan-2-yldisulfanyl)propane, Disulfide, 1-methylethyl propyl, EINECS 251-628-9, Propyl isopropyl disulfide, 2-methyl-3,4-dithiaheptane, 1-(Isopropyldisulfanyl)propane, DTXSID10187351, Disulfide,1-methylethyl propyl, 2-isopropyldisulfanylpropane, SCHEMBL2589138, DTXCID20109842, AKOS006328338, NS00029522, 251-628-9 |
|---|---|
| Topological Polar Surface Area | 50.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Description | Isopropyl propyl disulfide is a member of the class of compounds known as dialkyldisulfides. Dialkyldisulfides are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Isopropyl propyl disulfide can be found in garden onion, which makes isopropyl propyl disulfide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 43.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(propan-2-yldisulfanyl)propane |
| Prediction Hob | 1.0 |
| Class | Organic disulfides |
| Xlogp | 2.6 |
| Superclass | Organosulfur compounds |
| Subclass | Dialkyldisulfides |
| Molecular Formula | C6H14S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCBVTHJPQCNICU-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.287 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.569 |
| Synonyms | 1-(propyldisulfanyl)propane, Disulfide, isopropyl propyl, Isopropyl propyl disulfide, Propyl isopropyl disulfide, 1-(Propan-2-yldisulphanyl)propane, Isopropyl propyl disulphide |
| Compound Name | Isopropyl propyl disulfide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.054 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.054 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 150.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -2.1459344 |
| Inchi | InChI=1S/C6H14S2/c1-4-5-7-8-6(2)3/h6H,4-5H2,1-3H3 |
| Smiles | CCCSSC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Dialkyldisulfides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all