1,4-oxathiine 4,4-dioxide

C4H4O3S — CID 22757882

IUPAC1,4-oxathiine 4,4-dioxide
SMILESO=S1(=O)C=COC=C1
InChIInChI=1S/C4H4O3S/c5-8(6)3-1-7-2-4-8/h1-4H
InChIKeyXAUJKHRXXGQLAJ-UHFFFAOYSA-N
MW132.14 g/mol
LogP0.37
Rot. Bonds

About 1,4-oxathiine 4,4-dioxide

1,4-oxathiine 4,4-dioxide (PubChem CID 22757882) has the molecular formula C4H4O3S and a molecular weight of 132.14 g/mol. Its IUPAC name is 1,4-oxathiine 4,4-dioxide.

Molecular Properties

Compound Name1,4-oxathiine 4,4-dioxide
PubChem CID22757882
Molecular FormulaC4H4O3S
Molecular Weight132.14 g/mol
Exact Mass131.99
IUPAC Name1,4-oxathiine 4,4-dioxide
SMILESO=S1(=O)C=COC=C1
InChIInChI=1S/C4H4O3S/c5-8(6)3-1-7-2-4-8/h1-4H
InChIKeyXAUJKHRXXGQLAJ-UHFFFAOYSA-N
XLogP0.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.14
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-oxathiine 4,4-dioxide?
The IUPAC name of 1,4-oxathiine 4,4-dioxide (CID 22757882) is 1,4-oxathiine 4,4-dioxide.
What is the SMILES notation for 1,4-oxathiine 4,4-dioxide?
The canonical SMILES for 1,4-oxathiine 4,4-dioxide is O=S1(=O)C=COC=C1.
What is the InChIKey of 1,4-oxathiine 4,4-dioxide?
The InChIKey is XAUJKHRXXGQLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O3S/c5-8(6)3-1-7-2-4-8/h1-4H.
What are the key properties of 1,4-oxathiine 4,4-dioxide?
1,4-oxathiine 4,4-dioxide has a molecular weight of 132.14 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathiine 4,4-dioxide is sourced from PubChem (CID 22757882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).