1,2-Dithiin
PubChem CID: 12044565
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| Compound Synonyms | 1,2-Dithiin, Dithiin, 289-93-0, DTXSID60476404, SCHEMBL1042486, DTXCID60427214, RIYVKHUVXPAOPS-UHFFFAOYSA-N |
|---|---|
| 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 | SSC=CC=C6 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Dithiins |
| Scaffold Graph Node Level | C1CCSSC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 71.5 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dithiine |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H4S2 |
| Scaffold Graph Node Bond Level | C1=CSSC=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIYVKHUVXPAOPS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -2.358 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.85 |
| Synonyms | dithiin |
| Esol Class | Very soluble |
| Functional Groups | C1=CSSC=C1 |
| Compound Name | 1,2-Dithiin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 115.975 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 115.975 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 116.2 |
| 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 |
| Esol | -1.492902 |
| Inchi | InChI=1S/C4H4S2/c1-2-4-6-5-3-1/h1-4H |
| Smiles | C1=CSSC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;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