1,3-Oxathiane
PubChem CID: 542686
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| Compound Synonyms | 1,3-Oxathiane, 646-12-8, 1,3-Thioxane, 1-Oxa-3-thiacyclohexane, CHEBI:87341, DTXSID00337429, SCHEMBL39356, DTXCID90288517, Q27159544 |
|---|---|
| Topological Polar Surface Area | 34.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 6.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 38.5 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-oxathiane |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C4H8OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVFHFKPGBODJJB-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 1,3-Oxathiane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 104.03 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 104.03 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 104.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0906788 |
| Inchi | InChI=1S/C4H8OS/c1-2-5-4-6-3-1/h1-4H2 |
| Smiles | C1COCSC1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients