ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate

C10H16O5S — CID 3113638

IUPACethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O5S/c1-3-15-10(12)9(7(2)11)8-4-5-16(13,14)6-8/h8-9H,3-6H2,1-2H3
InChIKeyWINWJOBODCLFQL-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.19
Rot. Bonds4

About ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate

ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate (PubChem CID 3113638) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate
PubChem CID3113638
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Nameethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O5S/c1-3-15-10(12)9(7(2)11)8-4-5-16(13,14)6-8/h8-9H,3-6H2,1-2H3
InChIKeyWINWJOBODCLFQL-UHFFFAOYSA-N
XLogP0.19
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate (CID 3113638) is ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)C1CCS(=O)(=O)C1.
What is the InChIKey of ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate?
The InChIKey is WINWJOBODCLFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-3-15-10(12)9(7(2)11)8-4-5-16(13,14)6-8/h8-9H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate?
ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate has a molecular weight of 248.30 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate is sourced from PubChem (CID 3113638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).