Allyl pentasulfide
PubChem CID: 10131025
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| Compound Synonyms | Allyl pentasulfide, Diallyl pentasulfide, Pentasulfide, di-2-propenyl, 118686-45-6, FEMA No. 3533, pentasulfide, UNII-9N6573031L, Di-2-propenyl pentasulfide, 3-(prop-2-enylpentasulfanyl)prop-1-ene, 9N6573031L, DTXSID50152205, BIS(PROP-2-EN-1-YL)PENTASULFANE, 4,5,6,7,8-Pentathia-1,10-undecadiene, Di-2-propenyl pentasulphide, SCHEMBL392677, DTXCID9074696, Bis(prop-2-en-1-yl)pentasulphane, Q27272773 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Description | Constituent of garlic (Allium sativum). Antioxidant. Di-2-propenyl pentasulfide is found in garlic, soft-necked garlic, and onion-family vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 91.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(prop-2-enylpentasulfanyl)prop-1-ene |
| Prediction Hob | 0.0 |
| Class | Allyl sulfur compounds |
| Xlogp | 3.5 |
| Superclass | Organosulfur compounds |
| Molecular Formula | C6H10S5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPDTWYIIHJBBCB-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.141 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.748 |
| Synonyms | 4,5,6,7,8-Pentathia-1,10-undecadiene, Allyl pentasulfide, Diallyl pentasulfide, Di-2-propenyl pentasulphide, Bis(prop-2-en-1-yl)pentasulphane |
| Compound Name | Allyl pentasulfide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 241.939 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 241.939 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 242.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -3.0266821999999998 |
| Inchi | InChI=1S/C6H10S5/c1-3-5-7-9-11-10-8-6-4-2/h3-4H,1-2,5-6H2 |
| Smiles | C=CCSSSSSCC=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Allyl sulfur compounds |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all