2-oxooxathiiran-3-one

CO3S — CID 141344322

IUPAC2-oxooxathiiran-3-one
SMILESO=C1OS1=O
InChIInChI=1S/CO3S/c2-1-4-5(1)3
InChIKeyIEAIWOPFXQQPHJ-UHFFFAOYSA-N
MW92.07 g/mol
LogP-0.20
Rot. Bonds

About 2-oxooxathiiran-3-one

2-oxooxathiiran-3-one (PubChem CID 141344322) has the molecular formula CO3S and a molecular weight of 92.07 g/mol. Its IUPAC name is 2-oxooxathiiran-3-one.

Molecular Properties

Compound Name2-oxooxathiiran-3-one
PubChem CID141344322
Molecular FormulaCO3S
Molecular Weight92.07 g/mol
Exact Mass91.96
IUPAC Name2-oxooxathiiran-3-one
SMILESO=C1OS1=O
InChIInChI=1S/CO3S/c2-1-4-5(1)3
InChIKeyIEAIWOPFXQQPHJ-UHFFFAOYSA-N
XLogP-0.20
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.07
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sulphonyloxy ketone
CID 54156769

Frequently Asked Questions

What is the IUPAC name of 2-oxooxathiiran-3-one?
The IUPAC name of 2-oxooxathiiran-3-one (CID 141344322) is 2-oxooxathiiran-3-one.
What is the SMILES notation for 2-oxooxathiiran-3-one?
The canonical SMILES for 2-oxooxathiiran-3-one is O=C1OS1=O.
What is the InChIKey of 2-oxooxathiiran-3-one?
The InChIKey is IEAIWOPFXQQPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/CO3S/c2-1-4-5(1)3.
What are the key properties of 2-oxooxathiiran-3-one?
2-oxooxathiiran-3-one has a molecular weight of 92.07 g/mol, XLogP of -0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxooxathiiran-3-one is sourced from PubChem (CID 141344322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).