Allyl propyl trisulfide
PubChem CID: 525330
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| Compound Synonyms | allyl propyl trisulfide, 2-propenyl propyl trisulfide, 33922-73-5, 1-(prop-2-enyltrisulfanyl)propane, Trisulfide, allyl propyl, Trisulfide, 2-propenyl propyl, Allyl propyltrisulfide, JB8R8DYZ2D, Trisulfide, 2-propen-1-yl propyl, 1-Allyl-3-propyltrisulfane, 3-Propylsulfanyldisulfanylprop-1-ene, propyl allyl trisulfide, UNII-JB8R8DYZ2D, DTXSID70335472, Propyl 2-propenyl trisulfide, SCHEMBL2929093, DTXCID20286561, AKOS006282486, 1-(prop-2-en-1-yl)-3-propyltrisulfane, NS00122406 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCSSSCC=C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organic trisulfides |
| Description | Propyl allyl 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). Propyl allyl trisulfide can be found in soft-necked garlic, which makes propyl allyl trisulfide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 63.3 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(prop-2-enyltrisulfanyl)propane |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12S3 |
| Inchi Key | IXJMGVJLUBBAQW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | allyl-propyl-trisulfide |
| Esol Class | Soluble |
| Functional Groups | C=CC, CSSSC |
| Compound Name | Allyl propyl trisulfide |
| Exact Mass | 180.01 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.01 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 180.4 |
| 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/C6H12S3/c1-3-5-7-9-8-6-4-2/h3H,1,4-6H2,2H3 |
| Smiles | CCCSSSCC=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:ISBN:9780896038776 - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all