3,3-dioxo-1,3-oxathian-5-one

C4H6O4S — CID 22893057

IUPAC3,3-dioxo-1,3-oxathian-5-one
SMILESO=C1COCS(=O)(=O)C1
InChIInChI=1S/C4H6O4S/c5-4-1-8-3-9(6,7)2-4/h1-3H2
InChIKeyUEKDDODFPQRQIJ-UHFFFAOYSA-N
MW150.15 g/mol
LogP-1.04
Rot. Bonds

About 3,3-dioxo-1,3-oxathian-5-one

3,3-dioxo-1,3-oxathian-5-one (PubChem CID 22893057) has the molecular formula C4H6O4S and a molecular weight of 150.15 g/mol. Its IUPAC name is 3,3-dioxo-1,3-oxathian-5-one.

Molecular Properties

Compound Name3,3-dioxo-1,3-oxathian-5-one
PubChem CID22893057
Molecular FormulaC4H6O4S
Molecular Weight150.15 g/mol
Exact Mass150.00
IUPAC Name3,3-dioxo-1,3-oxathian-5-one
SMILESO=C1COCS(=O)(=O)C1
InChIInChI=1S/C4H6O4S/c5-4-1-8-3-9(6,7)2-4/h1-3H2
InChIKeyUEKDDODFPQRQIJ-UHFFFAOYSA-N
XLogP-1.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.15
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dioxo-1,3-oxathian-5-one?
The IUPAC name of 3,3-dioxo-1,3-oxathian-5-one (CID 22893057) is 3,3-dioxo-1,3-oxathian-5-one.
What is the SMILES notation for 3,3-dioxo-1,3-oxathian-5-one?
The canonical SMILES for 3,3-dioxo-1,3-oxathian-5-one is O=C1COCS(=O)(=O)C1.
What is the InChIKey of 3,3-dioxo-1,3-oxathian-5-one?
The InChIKey is UEKDDODFPQRQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4S/c5-4-1-8-3-9(6,7)2-4/h1-3H2.
What are the key properties of 3,3-dioxo-1,3-oxathian-5-one?
3,3-dioxo-1,3-oxathian-5-one has a molecular weight of 150.15 g/mol, XLogP of -1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dioxo-1,3-oxathian-5-one is sourced from PubChem (CID 22893057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).