trans-Propenyl propyl disulfide
PubChem CID: 5320722
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| Compound Synonyms | trans-Propenyl propyl disulfide, (E)-Propenyl propyl disulfide, 1-[[(E)-prop-1-enyl]disulfanyl]propane, (E)-1-Propenyl propyl disulfide, Propenyl propyl disulfide, (E)-, Propyl trans-1-propenyl disulfide, trans-1-Propenyl propyl disulfide, FEMA No. 3227, E-, Propenyl propyl disulfide, (1E)-, UNII-5O37LS610N, Disulfide, 1-propenyl propyl, (E)-, 5O37LS610N, Disulfide, (1E)-1-propen-1-yl propyl, 23838-21-3, 5905-46-4, Propenyl propyl disulfide, Disulfide, propenyl propyl, (E)-, Disulfide, (1E)-1-propenyl propyl, PROPENYL PROPYL DISULFIDE, TRANS-, (E)-1-(Prop-1-en-1-yl)-2-propyldisulfane, 1-(((E)-prop-1-enyl)disulfanyl)propane, Propyl 1-propenyl disulfide, trans, (1E)-propenyl propyl disulfide, trans-Propenyl propyl disulphide, (e)-1-Propenyl propyl disulphide, AAPBYIVJOWCMGH-UHFFFAOYSA-N, Disulfide, (E)-1-propenyl, propyl, Propyl 1-propenyl disulfide, (Z)-, Disulfide, 1-propenyl propyl, trans, AKOS006288500, A832136, Q27262621 |
|---|---|
| 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 | CCCSS/C=C/C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organic disulfides |
| Description | Trans-propenyl propyl disulfide is a member of the class of compounds known as organic disulfides. Organic disulfides are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). Trans-propenyl propyl disulfide can be found in chives and garden onion, which makes trans-propenyl propyl disulfide a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 59.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[[(E)-prop-1-enyl]disulfanyl]propane |
| Prediction Hob | 1.0 |
| Class | Organic disulfides |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.5 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAPBYIVJOWCMGH-HWKANZROSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.473 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.749 |
| Synonyms | (e)-1-Propenyl propyl disulphide, trans-Propenyl propyl disulphide, propyl trans-1-propenyl disulfide |
| Esol Class | Soluble |
| Functional Groups | C/C=C/SSC |
| Compound Name | trans-Propenyl propyl disulfide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.038 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 148.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.0893352 |
| Inchi | InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+ |
| Smiles | CCCSS/C=C/C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Organic disulfides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_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 Schoenoprasum (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