3-Vinyl-1,2-dithiacyclohex-4-ene
PubChem CID: 525328
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| Compound Synonyms | 3-Vinyl-1,2-dithiacyclohex-4-ene, 62488-52-2, 3-vinyl-1,2-dithi-4-ene, 3-Ethenyl-1,2-dithi-4-ene, 1,2-Dithi-4-ene, 3-ethenyl, DTXSID50335470, 3-Vinyl-3,6-dihydro-1,2-dithiine, 3-ethenyl-3,6-dihydrodithiine, SCHEMBL2928659, DTXCID50286559, 3-vinyl-1,2-dithia-4-cyclohexene, 3-Vinyl-3,6-dihydro-1,2-dithiine # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | C=CCSSCC=C6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Dithiins |
| Description | 3-vinyl-1,2-dithiacyclohex-4-ene is a member of the class of compounds known as dithiins. Dithiins are compounds comprising a dithiin ring, which is an unsaturated six-member heterocycle containing four carbon atoms, two sulfur atoms and two double bonds. 3-vinyl-1,2-dithiacyclohex-4-ene can be found in soft-necked garlic, which makes 3-vinyl-1,2-dithiacyclohex-4-ene a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCSSC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 107.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethenyl-3,6-dihydrodithiine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8S2 |
| Scaffold Graph Node Bond Level | C1=CCSSC1 |
| Inchi Key | UQXHSMWBRGWFBK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1,2-Dithi-4-ene, 3-ethenyl, 3-ethenyl-1,2-dithi-4-ene, 3-vinyl-1,2-dithi-4-ene, 3-Vinyl-1,2-dithio-4-cyclohexene, 3-Vinyl-1,2-dithiocyclohex-4-ene, 3-Vinyl-3,6-dihydro-1,2-dithiine, 3-vinyl-1,2-dithi-4-ene, 3-vinyl-1,2-dithiacyclohex-4-ene |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC=CC, CSSC |
| Compound Name | 3-Vinyl-1,2-dithiacyclohex-4-ene |
| Exact Mass | 144.007 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.007 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 144.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H8S2/c1-2-6-4-3-5-7-8-6/h2-4,6H,1,5H2 |
| Smiles | C=CC1C=CCSS1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662606 - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mansoa Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1051 - 4. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1051