4-ethyl-3-methyl-2,2-dioxooxathiolan-5-one

C6H10O4S — CID 89441823

IUPAC4-ethyl-3-methyl-2,2-dioxooxathiolan-5-one
SMILESCCC1C(=O)OS(=O)(=O)C1C
InChIInChI=1S/C6H10O4S/c1-3-5-4(2)11(8,9)10-6(5)7/h4-5H,3H2,1-2H3
InChIKeyQJWRCJGWQJOKMK-UHFFFAOYSA-N
MW178.21 g/mol
LogP0.29
Rot. Bonds1

About 4-ethyl-3-methyl-2,2-dioxooxathiolan-5-one

4-ethyl-3-methyl-2,2-dioxooxathiolan-5-one (PubChem CID 89441823) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 4-ethyl-3-methyl-2,2-dioxooxathiolan-5-one.

Molecular Properties

Compound Name4-ethyl-3-methyl-2,2-dioxooxathiolan-5-one
PubChem CID89441823
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name4-ethyl-3-methyl-2,2-dioxooxathiolan-5-one
SMILESCCC1C(=O)OS(=O)(=O)C1C
InChIInChI=1S/C6H10O4S/c1-3-5-4(2)11(8,9)10-6(5)7/h4-5H,3H2,1-2H3
InChIKeyQJWRCJGWQJOKMK-UHFFFAOYSA-N
XLogP0.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.29
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 4-ethyl-3-methyl-2,2-dioxooxathiolan-5-one?
The IUPAC name of 4-ethyl-3-methyl-2,2-dioxooxathiolan-5-one (CID 89441823) is 4-ethyl-3-methyl-2,2-dioxooxathiolan-5-one.
What is the SMILES notation for 4-ethyl-3-methyl-2,2-dioxooxathiolan-5-one?
The canonical SMILES for 4-ethyl-3-methyl-2,2-dioxooxathiolan-5-one is CCC1C(=O)OS(=O)(=O)C1C.
What is the InChIKey of 4-ethyl-3-methyl-2,2-dioxooxathiolan-5-one?
The InChIKey is QJWRCJGWQJOKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-3-5-4(2)11(8,9)10-6(5)7/h4-5H,3H2,1-2H3.
What are the key properties of 4-ethyl-3-methyl-2,2-dioxooxathiolan-5-one?
4-ethyl-3-methyl-2,2-dioxooxathiolan-5-one has a molecular weight of 178.21 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methyl-2,2-dioxooxathiolan-5-one is sourced from PubChem (CID 89441823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).