2,2-dioxooxathietan-4-one

C2H2O4S — CID 54137851

IUPAC2,2-dioxooxathietan-4-one
SMILESO=C1CS(=O)(=O)O1
InChIInChI=1S/C2H2O4S/c3-2-1-7(4,5)6-2/h1H2
InChIKeyNYZAPBUPLUMANU-UHFFFAOYSA-N
MW122.10 g/mol
LogP-1.13
Rot. Bonds

About 2,2-dioxooxathietan-4-one

2,2-dioxooxathietan-4-one (PubChem CID 54137851) has the molecular formula C2H2O4S and a molecular weight of 122.10 g/mol. Its IUPAC name is 2,2-dioxooxathietan-4-one.

Molecular Properties

Compound Name2,2-dioxooxathietan-4-one
PubChem CID54137851
Molecular FormulaC2H2O4S
Molecular Weight122.10 g/mol
Exact Mass121.97
IUPAC Name2,2-dioxooxathietan-4-one
SMILESO=C1CS(=O)(=O)O1
InChIInChI=1S/C2H2O4S/c3-2-1-7(4,5)6-2/h1H2
InChIKeyNYZAPBUPLUMANU-UHFFFAOYSA-N
XLogP-1.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.10
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dioxooxathietan-4-one?
The IUPAC name of 2,2-dioxooxathietan-4-one (CID 54137851) is 2,2-dioxooxathietan-4-one.
What is the SMILES notation for 2,2-dioxooxathietan-4-one?
The canonical SMILES for 2,2-dioxooxathietan-4-one is O=C1CS(=O)(=O)O1.
What is the InChIKey of 2,2-dioxooxathietan-4-one?
The InChIKey is NYZAPBUPLUMANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2O4S/c3-2-1-7(4,5)6-2/h1H2.
What are the key properties of 2,2-dioxooxathietan-4-one?
2,2-dioxooxathietan-4-one has a molecular weight of 122.10 g/mol, XLogP of -1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxooxathietan-4-one is sourced from PubChem (CID 54137851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).