Allyl propyl disulfide
PubChem CID: 16591
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| Compound Synonyms | ALLYL PROPYL DISULFIDE, 2179-59-1, 1-Allyl-2-propyldisulfane, 4,5-Dithia-1-octene, Disulfide, 2-propenyl propyl, 2-Propenyl propyl disulfide, Allyl propyl disulphide, Disulfide, allyl propyl, Propyl allyl disulfide, 1-(prop-2-enyldisulfanyl)propane, Propyl 2-propenyl disulfide, APDS, CCRIS 4571, DTXSID8024448, HSDB 2519, EINECS 218-550-7, 0167D73R1T, BRN 1744005, DTXCID604448, 3-(propyldisulfanyl)prop-1-ene, FEMA NO. 4073, ALLYL PROPYL DISULFIDE [FHFI], ALLYL PROPYL DISULFIDE [HSDB], AllylPropylDisulfide, Allylpropyldisulfid, 4,5Dithia1octene, MFCD00040072, allyl-propyl-disulfide, Disulfide, 2propenyl propyl, 3-(propyldithio)prop-1-ene, SCHEMBL1300739, CHEMBL3187351, UNII-0167D73R1T, 1-(prop-2-enyldisulanyl)propane, CHEBI:173628, Tox21_202612, AKOS006344180, Allyl propyl disulfide (ACGIH:OSHA), NCGC00260160-01, LS-13191, CAS-2179-59-1, DB-003584, A1940, NS00005700, D88487, Q4348232, 218-550-7 |
|---|---|
| Ghose Rule | False |
| 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 | CCCSSCC=C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Allyl sulfur compounds |
| Description | 2-propenyl propyl disulfide, also known as 4,5-dithia-1-octene or apds, is a member of the class of compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. 2-propenyl propyl disulfide can be found in chives, which makes 2-propenyl propyl disulfide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 52.5 |
| 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-(prop-2-enyldisulfanyl)propane |
| Prediction Hob | 1.0 |
| Class | Organic disulfides |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.4 |
| Superclass | Organosulfur compounds |
| Subclass | Dialkyldisulfides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCSSPCOFDUKHPV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.683 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.106 |
| Synonyms | 4,5-Dithia-1-octene, Allyl propyl disulfide, APDS, Disulfide, 2-propenyl propyl, Disulfide, allyl propyl, Propyl 2-propenyl disulfide, Propyl allyl disulfide, 2-Propenyl propyl disulphide, 3-(Propyldisulphanyl)prop-1-ene, cis-Propyl 2-propenyl disulphide, 2-prrpenyl propyl disulfide, allyl propyl disulfide, allyl-propyl-disulfide, allylpropyl disulphide |
| Substituent Name | Dialkyldisulfide, Sulfenyl compound, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CSSC |
| Compound Name | Allyl 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 | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.9729352000000002 |
| Inchi | InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3 |
| Smiles | CCCSSCC=C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Allyl sulfur compounds |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 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 Schoenoprasum (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all