ethyl 2-(5-oxo-2H-thiophen-2-yl)acetate

C8H10O3S — CID 15415462

IUPACethyl 2-(5-oxo-2H-thiophen-2-yl)acetate
SMILESCCOC(=O)CC1C=CC(=O)S1
InChIInChI=1S/C8H10O3S/c1-2-11-7(9)5-6-3-4-8(10)12-6/h3-4,6H,2,5H2,1H3
InChIKeyKQJRDWKKMGPRIX-UHFFFAOYSA-N
MW186.23 g/mol
LogP1.14
Rot. Bonds3

About ethyl 2-(5-oxo-2H-thiophen-2-yl)acetate

ethyl 2-(5-oxo-2H-thiophen-2-yl)acetate (PubChem CID 15415462) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is ethyl 2-(5-oxo-2H-thiophen-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-oxo-2H-thiophen-2-yl)acetate
PubChem CID15415462
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Nameethyl 2-(5-oxo-2H-thiophen-2-yl)acetate
SMILESCCOC(=O)CC1C=CC(=O)S1
InChIInChI=1S/C8H10O3S/c1-2-11-7(9)5-6-3-4-8(10)12-6/h3-4,6H,2,5H2,1H3
InChIKeyKQJRDWKKMGPRIX-UHFFFAOYSA-N
XLogP1.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-oxo-2H-thiophen-2-yl)acetate?
The IUPAC name of ethyl 2-(5-oxo-2H-thiophen-2-yl)acetate (CID 15415462) is ethyl 2-(5-oxo-2H-thiophen-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5-oxo-2H-thiophen-2-yl)acetate?
The canonical SMILES for ethyl 2-(5-oxo-2H-thiophen-2-yl)acetate is CCOC(=O)CC1C=CC(=O)S1.
What is the InChIKey of ethyl 2-(5-oxo-2H-thiophen-2-yl)acetate?
The InChIKey is KQJRDWKKMGPRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-2-11-7(9)5-6-3-4-8(10)12-6/h3-4,6H,2,5H2,1H3.
What are the key properties of ethyl 2-(5-oxo-2H-thiophen-2-yl)acetate?
ethyl 2-(5-oxo-2H-thiophen-2-yl)acetate has a molecular weight of 186.23 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-oxo-2H-thiophen-2-yl)acetate is sourced from PubChem (CID 15415462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).