3-(Propylthio)propene
PubChem CID: 98781
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| Compound Synonyms | Allyl propyl sulfide, 27817-67-0, Allyl n-propyl sulfide, 3-(Propylthio)propene, 1-Propene, 3-(propylthio)-, 1-prop-2-enylsulfanylpropane, 3-(propylthio)-1-Propene, 6038AN0CTJ, EINECS 248-673-1, NSC-164926, DTXSID80182136, NSC 164926, Propyl allyl sulfide, Allylpropyl sulfide, Sulfide, allyl propyl, UNII-6038AN0CTJ, Allylpropylsulfid, C6H12S, 4-thia-1-heptene, allyl(propyl)sulfane, MFCD00015220, Allyl n-propyl sulphide, 3-(propylsulfanyl)-1-propene, SCHEMBL3506130, DTXCID90104627, NSC164926, AKOS006228764, LS-13190, DB-003585, DB-067830, A1061, NS00021982, F13976, Q27263145, 248-673-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 25.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCCSCC=C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Allyl sulfur compounds |
| Description | Allylpropyl sulfide 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. Allylpropyl sulfide is a garlic, green, and onion tasting compound found in garden onion, which makes allylpropyl sulfide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 41.4 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-prop-2-enylsulfanylpropane |
| Class | Allyl sulfur compounds |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.4 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12S |
| Inchi Key | JMLIYQJQKZYHDQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3-(Propylthio)propene, 4-thia-1-heptene, Allyl propyl sulfide, Allyl-n-propyl sulfide, Propyl allyl sulfide, Allyl propyl sulphide, Allylpropyl sulphide, allyl-propyl-sulfide |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CSC |
| Compound Name | 3-(Propylthio)propene |
| Kingdom | Organic compounds |
| Exact Mass | 116.066 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.066 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 116.23 |
| 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 |
| Inchi | InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3 |
| Smiles | CCCSCC=C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Allyl sulfur compounds |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all