3-Vinyl-4H-1,2-dithiin
PubChem CID: 150636
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-Vinyl-4H-1,2-dithiin, 62488-53-3, 3-Vdtii, 3-ethenyl-3,4-dihydrodithiine, 3-Vinyl-3,4-dihydro-1,2-dithiine, 3-Vinyl-1,2-dithiacyclohex-5-ene, 3,4-dihydro-3-vinyl-1,2-dithiin, 3-Vinyl-(4H)-1,2-dithiine, 3-Ethenyl-3,4-dihydro-1,2-dithiin, 1,2-Dithiin, 3-ethenyl-3,4-dihydro-, 3-Vinyl-1,2-dithiin, 3-vinyl-1,2-dithi-5-ene, 3-Ethenyl-1,2-dithi-5-ene, 3-vinyl-[4H]-1,2-dithin, SCHEMBL1301059, 4H-1,2-Dithiin, 3-ethenyl, 1,2-Dithi-5-ene, 3-ethenyl, DTXSID40978072, 3-Vinyl-3,4-dihydro-1,2-dithiine #, DB-218202 |
|---|---|
| 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=CCCC=CSS6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organic disulfides |
| Description | 3-vinyl-4h-1,2-dithiin, also known as 3-vdtii, is a member of the class of compounds known as organic disulfides. Organic disulfides are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). 3-vinyl-4h-1,2-dithiin can be found in a number of food items such as colorado pinyon, hyacinth bean, spinach, and lotus, which makes 3-vinyl-4h-1,2-dithiin a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCSSC1 |
| 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 | 3-ethenyl-3,4-dihydrodithiine |
| Prediction Hob | 1.0 |
| Class | Organic disulfides |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.1 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8S2 |
| Scaffold Graph Node Bond Level | C1=CSSCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLHCAGKOLUBCBZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.792 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.921 |
| Synonyms | 1,2-Dithi-5-ene, 3-ethenyl, 1,2-Dithiin, 3-ethenyl-3,4-dihydro-, 2-Vinyl-4H-1,2-dithiin, 3-ethenyl-1,2-dithi-5-ene, 3-Ethenyl-3,4-dihydro-1,2-dithiin, 3-vdtii, 3-Vinyl-(4H)-1,2-dithiine, 3-vinyl-[4H]-1,2-dithin, 3-vinyl-1,2-dithi-5-ene, 3-VINYL-1,2-DITHIACYCLOHEX-5-ENE, 3-Vinyl-1,2-dithiocyclohex-5-ene, 3-Vinyl-3,4-dihydro-1,2-dithiine, 3,4-dihydro-3-vinyl-1,2-dithiin, 4H-1,2-Dithiin, 3-ethenyl, 3-VDTII, 3-vinyl-3, 4-dihydro-1, 2-dithin, 3-vinyl-3,4-dihydro-1,2-dithiin, 3-vinyl-4h-1, 2-dithiin, 34-dihydro-3-vinyl-12-dithiin |
| Esol Class | Very soluble |
| Functional Groups | C1=CSSCC1, C=CC |
| Compound Name | 3-Vinyl-4H-1,2-dithiin |
| 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 | -1.9599367999999997 |
| Inchi | InChI=1S/C6H8S2/c1-2-6-4-3-5-7-8-6/h2-3,5-6H,1,4H2 |
| Smiles | C=CC1CC=CSS1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Organic disulfides |
- 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