2-Vinyl-4H-1,3-dithiine
PubChem CID: 133337
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| Compound Synonyms | 2-Vinyl-4H-1,3-dithiine, 80028-57-5, 2-Ethenyl-4H-1,3-dithiin, 2-ethenyl-4H-1,3-dithiine, 2-Vinyl-4H-1,3-dithiin, 2-Vdtii, 1-Ethyltridecyl 3-bromobenzoate, 2-Vinyl-(4H)-1,3-dithiine, 2-vinyl-[4H]-1,3-dithin, 3-Bromobenzoic acid, 3-pentadecyl ester, 2-Vinyl-[4H]-1,3-dithiin, 2-Vinyl-4H-1,3-dithin, 2-Vinyl-1,3-dithi-4-ene, DV 2, SCHEMBL1300233, 4H-1,3-Dithiin, 2-ethenyl, H-1,3-Dithiin, 2-ethenyl-, 2-Vinyl-4(H)-1,3-dithiin, 4H-1,3-Dithiin, 2-ethenyl-, DTXSID801000918, 2-Ethenyl-4H-1,3-dithiine, 9CI, 2-ethenyl-2,4-dihydro-1,3-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 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C=CCSCC=CS6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Dithiins |
| Description | Present in garlic (Allium sativum) and caucas (Allium victorialis) but not in onion or rakkyo. 2-Vinyl-4H-1,3-dithiine is found in garlic, soft-necked garlic, and onion-family vegetables. |
| Scaffold Graph Node Level | C1CSCSC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 107.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethenyl-4H-1,3-dithiine |
| Prediction Hob | 1.0 |
| Class | Dithiins |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8S2 |
| Scaffold Graph Node Bond Level | C1=CSCSC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUKBDTUPIIADOP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.876 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.388 |
| Synonyms | 1-ethyltridecyl 3-bromobenzoate, 2-Ethenyl-4H-1,3-dithiin, 2-Ethenyl-4H-1,3-dithiine, 9CI, 2-Vdtii, 2-Vinyl-(4H)-1,3-dithiine, 2-vinyl-[4H]-1,3-dithin, 2-Vinyl-4(H)-1,3-dithiin, 2-Vinyl-4H-1,3-dithiin, 2-vinyl-4H-1,3-dithin, 3-Bromobenzoic acid, 3-pentadecyl ester, 4H-1,3-Dithiin, 2-ethenyl, 4H-1,3-Dithiin, 2-ethenyl-, 1-Ethyltridecyl 3-bromobenzoate, 2-Ethenyl-4H-1,3-dithiine, 9ci, 2-Vinyl-4H-1,3-dithin, 2-Vinyl-[4H]-1,3-dithin, 2-vinyl-4h-1, 3-dithiin, 2-vinyl-4h-1, 3-dithin, 2-vinyl-4h-1,3-dithiin, 2-vinyl-4h-13-dithiin, 2-vinyl-4h[1,3]-dithiin |
| Substituent Name | 1,3-dithiin, Thioacetal, Thioenolether, Dialkylthioether, Thioether, Hydrocarbon derivative, Aliphatic heteromonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | C=CC1SC=CCS1 |
| Compound Name | 2-Vinyl-4H-1,3-dithiine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.1174368 |
| Inchi | InChI=1S/C6H8S2/c1-2-6-7-4-3-5-8-6/h2-4,6H,1,5H2 |
| Smiles | C=CC1SCC=CS1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dithiins |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11237191 - 3. Outgoing r'ship
FOUND_INto/from Allium Victorialis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11237191 - 4. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643483