1,3-Dithiane
PubChem CID: 10451
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| Compound Synonyms | 1,3-Dithiane, 505-23-7, 1,3-Dithiacyclohexane, m-DITHIANE, Dithiane-1,3, 1,3-dithian, Dithiane-1,3 [French], MFCD00006654, CCRIS 6777, EINECS 208-006-7, m-Dithiane, 8CI, NSC 157830, [1,3]dithiane, 1,3 dithiocyclohexane, AI3-62288, UNII-63527N060G, NSC-157830, 63527N060G, CHEBI:47845, DTXSID40198516, mDithiane, C4H8S2, Dithiane1,3, 1.3-dithiane, 1,3Dithiacyclohexane, 1,3-Dithiane, 97%, SCHEMBL27723, DTXCID00121007, NSC157830, AKOS015856616, CS-W001189, HY-W001189, PB47614, AS-54491, PD158227, SY014110, D0119, NS00032071, EN300-97695, S10678, Q27120823, 208-006-7 |
|---|---|
| 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 | CCCSCS6 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Dithianes |
| Description | Constituent of garlic and other Allium subspecies 1,3-Dithiane is found in soft-necked garlic and onion-family vegetables. |
| Scaffold Graph Node Level | C1CSCSC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 32.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dithiane |
| Prediction Hob | 1.0 |
| Class | Dithianes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8S2 |
| Scaffold Graph Node Bond Level | C1CSCSC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQADWIOXOXRPLN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 1,3 Dithiocyclohexane, 1,3-Dithiacyclohexane, 1,3-Dithian, Dithiane-1,3, M-dithiane, m-Dithiane, 8CI, m-Dithiane, m-Dithiane, 8ci, 1,3-dithiane, dithiane-1,3 |
| Substituent Name | 1,3-dithiane, Thioacetal, Dialkylthioether, Thioether, Hydrocarbon derivative, Aliphatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CSCSC |
| Compound Name | 1,3-Dithiane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 120.007 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 120.007 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 120.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.6880004 |
| Inchi | InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2 |
| Smiles | C1CSCSC1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dithianes |
- 1. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Reference:https://doi.org/10.1093/jme/tjv016