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

C10H12O3S — CID 3863898

IUPACethyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESCCOC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C10H12O3S/c1-2-13-10(12)6-5-8(11)9-4-3-7-14-9/h3-4,7H,2,5-6H2,1H3
InChIKeyRJEMGPWSHASQJF-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.27
Rot. Bonds5

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

ethyl 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 3863898) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is ethyl 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID3863898
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Nameethyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESCCOC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C10H12O3S/c1-2-13-10(12)6-5-8(11)9-4-3-7-14-9/h3-4,7H,2,5-6H2,1H3
InChIKeyRJEMGPWSHASQJF-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of ethyl 4-oxo-4-thiophen-2-ylbutanoate (CID 3863898) is ethyl 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for ethyl 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for ethyl 4-oxo-4-thiophen-2-ylbutanoate is CCOC(=O)CCC(=O)c1cccs1.
What is the InChIKey of ethyl 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is RJEMGPWSHASQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-2-13-10(12)6-5-8(11)9-4-3-7-14-9/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 4-oxo-4-thiophen-2-ylbutanoate?
ethyl 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 212.27 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 3863898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).