ethyl 2-oxo-4-thiophen-2-ylbutanoate

C10H12O3S — CID 15373448

IUPACethyl 2-oxo-4-thiophen-2-ylbutanoate
SMILESCCOC(=O)C(=O)CCc1cccs1
InChIInChI=1S/C10H12O3S/c1-2-13-10(12)9(11)6-5-8-4-3-7-14-8/h3-4,7H,2,5-6H2,1H3
InChIKeyMSUAGWFBPSPESE-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.81
Rot. Bonds5

About ethyl 2-oxo-4-thiophen-2-ylbutanoate

ethyl 2-oxo-4-thiophen-2-ylbutanoate (PubChem CID 15373448) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is ethyl 2-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 2-oxo-4-thiophen-2-ylbutanoate
PubChem CID15373448
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Nameethyl 2-oxo-4-thiophen-2-ylbutanoate
SMILESCCOC(=O)C(=O)CCc1cccs1
InChIInChI=1S/C10H12O3S/c1-2-13-10(12)9(11)6-5-8-4-3-7-14-8/h3-4,7H,2,5-6H2,1H3
InChIKeyMSUAGWFBPSPESE-UHFFFAOYSA-N
XLogP1.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of ethyl 2-oxo-4-thiophen-2-ylbutanoate (CID 15373448) is ethyl 2-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for ethyl 2-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for ethyl 2-oxo-4-thiophen-2-ylbutanoate is CCOC(=O)C(=O)CCc1cccs1.
What is the InChIKey of ethyl 2-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is MSUAGWFBPSPESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-2-13-10(12)9(11)6-5-8-4-3-7-14-8/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 2-oxo-4-thiophen-2-ylbutanoate?
ethyl 2-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 212.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 15373448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).