3H-1,2,6-oxadithiine 2,2,6,6-tetraoxide

C3H4O5S2 — CID 54488531

IUPAC3H-1,2,6-oxadithiine 2,2,6,6-tetraoxide
SMILESO=S1(=O)C=CCS(=O)(=O)O1
InChIInChI=1S/C3H4O5S2/c4-9(5)2-1-3-10(6,7)8-9/h1-2H,3H2
InChIKeyXUCADTBRWWEBDS-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.81
Rot. Bonds

About 3H-1,2,6-oxadithiine 2,2,6,6-tetraoxide

3H-1,2,6-oxadithiine 2,2,6,6-tetraoxide (PubChem CID 54488531) has the molecular formula C3H4O5S2 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3H-1,2,6-oxadithiine 2,2,6,6-tetraoxide.

Molecular Properties

Compound Name3H-1,2,6-oxadithiine 2,2,6,6-tetraoxide
PubChem CID54488531
Molecular FormulaC3H4O5S2
Molecular Weight184.19 g/mol
Exact Mass183.95
IUPAC Name3H-1,2,6-oxadithiine 2,2,6,6-tetraoxide
SMILESO=S1(=O)C=CCS(=O)(=O)O1
InChIInChI=1S/C3H4O5S2/c4-9(5)2-1-3-10(6,7)8-9/h1-2H,3H2
InChIKeyXUCADTBRWWEBDS-UHFFFAOYSA-N
XLogP-0.81
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3H-1,2,6-oxadithiine 2,2,6,6-tetraoxide?
The IUPAC name of 3H-1,2,6-oxadithiine 2,2,6,6-tetraoxide (CID 54488531) is 3H-1,2,6-oxadithiine 2,2,6,6-tetraoxide.
What is the SMILES notation for 3H-1,2,6-oxadithiine 2,2,6,6-tetraoxide?
The canonical SMILES for 3H-1,2,6-oxadithiine 2,2,6,6-tetraoxide is O=S1(=O)C=CCS(=O)(=O)O1.
What is the InChIKey of 3H-1,2,6-oxadithiine 2,2,6,6-tetraoxide?
The InChIKey is XUCADTBRWWEBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O5S2/c4-9(5)2-1-3-10(6,7)8-9/h1-2H,3H2.
What are the key properties of 3H-1,2,6-oxadithiine 2,2,6,6-tetraoxide?
3H-1,2,6-oxadithiine 2,2,6,6-tetraoxide has a molecular weight of 184.19 g/mol, XLogP of -0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,2,6-oxadithiine 2,2,6,6-tetraoxide is sourced from PubChem (CID 54488531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).