4,4-dioxo-1,4-oxathiepan-6-one

C5H8O4S — CID 11378678

IUPAC4,4-dioxo-1,4-oxathiepan-6-one
SMILESO=C1COCCS(=O)(=O)C1
InChIInChI=1S/C5H8O4S/c6-5-3-9-1-2-10(7,8)4-5/h1-4H2
InChIKeyYWFWLIDOGYVNHG-UHFFFAOYSA-N
MW164.18 g/mol
LogP-1.00
Rot. Bonds

About 4,4-dioxo-1,4-oxathiepan-6-one

4,4-dioxo-1,4-oxathiepan-6-one (PubChem CID 11378678) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is 4,4-dioxo-1,4-oxathiepan-6-one.

Molecular Properties

Compound Name4,4-dioxo-1,4-oxathiepan-6-one
PubChem CID11378678
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Name4,4-dioxo-1,4-oxathiepan-6-one
SMILESO=C1COCCS(=O)(=O)C1
InChIInChI=1S/C5H8O4S/c6-5-3-9-1-2-10(7,8)4-5/h1-4H2
InChIKeyYWFWLIDOGYVNHG-UHFFFAOYSA-N
XLogP-1.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dioxo-1,4-oxathiepan-6-one?
The IUPAC name of 4,4-dioxo-1,4-oxathiepan-6-one (CID 11378678) is 4,4-dioxo-1,4-oxathiepan-6-one.
What is the SMILES notation for 4,4-dioxo-1,4-oxathiepan-6-one?
The canonical SMILES for 4,4-dioxo-1,4-oxathiepan-6-one is O=C1COCCS(=O)(=O)C1.
What is the InChIKey of 4,4-dioxo-1,4-oxathiepan-6-one?
The InChIKey is YWFWLIDOGYVNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c6-5-3-9-1-2-10(7,8)4-5/h1-4H2.
What are the key properties of 4,4-dioxo-1,4-oxathiepan-6-one?
4,4-dioxo-1,4-oxathiepan-6-one has a molecular weight of 164.18 g/mol, XLogP of -1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dioxo-1,4-oxathiepan-6-one is sourced from PubChem (CID 11378678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).