ethyl 2,4-dioxo-4-thiophen-2-ylbutanoate

C10H10O4S — CID 2799459

IUPACethyl 2,4-dioxo-4-thiophen-2-ylbutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1cccs1
InChIInChI=1S/C10H10O4S/c1-2-14-10(13)8(12)6-7(11)9-4-3-5-15-9/h3-5H,2,6H2,1H3
InChIKeyGCCFYXYKJZUHMI-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.45
Rot. Bonds5

About ethyl 2,4-dioxo-4-thiophen-2-ylbutanoate

ethyl 2,4-dioxo-4-thiophen-2-ylbutanoate (PubChem CID 2799459) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is ethyl 2,4-dioxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 2,4-dioxo-4-thiophen-2-ylbutanoate
PubChem CID2799459
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Nameethyl 2,4-dioxo-4-thiophen-2-ylbutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1cccs1
InChIInChI=1S/C10H10O4S/c1-2-14-10(13)8(12)6-7(11)9-4-3-5-15-9/h3-5H,2,6H2,1H3
InChIKeyGCCFYXYKJZUHMI-UHFFFAOYSA-N
XLogP1.45
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxo-4-thiophen-2-ylbutanoate?
The IUPAC name of ethyl 2,4-dioxo-4-thiophen-2-ylbutanoate (CID 2799459) is ethyl 2,4-dioxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for ethyl 2,4-dioxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for ethyl 2,4-dioxo-4-thiophen-2-ylbutanoate is CCOC(=O)C(=O)CC(=O)c1cccs1.
What is the InChIKey of ethyl 2,4-dioxo-4-thiophen-2-ylbutanoate?
The InChIKey is GCCFYXYKJZUHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-2-14-10(13)8(12)6-7(11)9-4-3-5-15-9/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2,4-dioxo-4-thiophen-2-ylbutanoate?
ethyl 2,4-dioxo-4-thiophen-2-ylbutanoate has a molecular weight of 226.25 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2799459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).