2,2-dioxooxathiiran-3-one

CO4S — CID 54156769

IUPAC2,2-dioxooxathiiran-3-one
SMILESO=C1OS1(=O)=O
InChIInChI=1S/CO4S/c2-1-5-6(1,3)4
InChIKeyOLPZCIDHOZATMA-UHFFFAOYSA-N
MW108.07 g/mol
LogP-0.53
Rot. Bonds

About 2,2-dioxooxathiiran-3-one

2,2-dioxooxathiiran-3-one (PubChem CID 54156769) has the molecular formula CO4S and a molecular weight of 108.07 g/mol. Its IUPAC name is 2,2-dioxooxathiiran-3-one.

Molecular Properties

Compound Name2,2-dioxooxathiiran-3-one
PubChem CID54156769
Molecular FormulaCO4S
Molecular Weight108.07 g/mol
Exact Mass107.95
IUPAC Name2,2-dioxooxathiiran-3-one
SMILESO=C1OS1(=O)=O
InChIInChI=1S/CO4S/c2-1-5-6(1,3)4
InChIKeyOLPZCIDHOZATMA-UHFFFAOYSA-N
XLogP-0.53
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.07
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2,2-dioxooxathiiran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dioxooxathiiran-3-one?
The IUPAC name of 2,2-dioxooxathiiran-3-one (CID 54156769) is 2,2-dioxooxathiiran-3-one.
What is the SMILES notation for 2,2-dioxooxathiiran-3-one?
The canonical SMILES for 2,2-dioxooxathiiran-3-one is O=C1OS1(=O)=O.
What is the InChIKey of 2,2-dioxooxathiiran-3-one?
The InChIKey is OLPZCIDHOZATMA-UHFFFAOYSA-N. The full InChI is InChI=1S/CO4S/c2-1-5-6(1,3)4.
What are the key properties of 2,2-dioxooxathiiran-3-one?
2,2-dioxooxathiiran-3-one has a molecular weight of 108.07 g/mol, XLogP of -0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxooxathiiran-3-one is sourced from PubChem (CID 54156769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).