2-Vinyl-1,3-dithiane
PubChem CID: 521985
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| Compound Synonyms | 2-Vinyl-1,3-dithiane, 1,3-Dithiane, 2-ethenyl, 61685-40-3, DTXSID80334810, SCHEMBL26351668, DTXCID40285899 |
|---|---|
| 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=CCSCCCS6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Dithianes |
| Scaffold Graph Node Level | C1CSCSC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.6 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethenyl-1,3-dithiane |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10S2 |
| Scaffold Graph Node Bond Level | C1CSCSC1 |
| Inchi Key | SIZZLUKBSIWVMD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-vinyl-1,3-dithiane |
| Esol Class | Soluble |
| Functional Groups | C=CC(SC)SC |
| Compound Name | 2-Vinyl-1,3-dithiane |
| Exact Mass | 146.022 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.022 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 146.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10S2/c1-2-6-7-4-3-5-8-6/h2,6H,1,3-5H2 |
| Smiles | C=CC1SCCCS1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1212738