Methylallyl hexasulfide
PubChem CID: 10308071
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| Compound Synonyms | Methylallyl hexasulfide, methyl allyl hexasulfide |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Description | Methylallyl hexasulfide 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. Methylallyl hexasulfide can be found in soft-necked garlic, which makes methylallyl hexasulfide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(methylhexasulfanyl)prop-1-ene |
| Nih Violation | True |
| Class | Allyl sulfur compounds |
| Xlogp | 3.3 |
| Superclass | Organosulfur compounds |
| Is Pains | False |
| Molecular Formula | C4H8S6 |
| Inchi Key | YMBHHVFKVLAMOS-UHFFFAOYSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | 1-Methyl-6-(prop-2-en-1-yl)hexasulphane, Methylallyl hexasulphide |
| Compound Name | Methylallyl hexasulfide |
| Kingdom | Organic compounds |
| Exact Mass | 247.895 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 247.895 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 248.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C4H8S6/c1-3-4-6-8-10-9-7-5-2/h3H,1,4H2,2H3 |
| Smiles | CSSSSSSCC=C |
| 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:fooddb_chem_all