ethyl 3-oxo-4-thiophen-2-ylbutanoate

C10H12O3S — CID 23033667

IUPACethyl 3-oxo-4-thiophen-2-ylbutanoate
SMILESCCOC(=O)CC(=O)Cc1cccs1
InChIInChI=1S/C10H12O3S/c1-2-13-10(12)7-8(11)6-9-4-3-5-14-9/h3-5H,2,6-7H2,1H3
InChIKeyBFMQNIQQBWPFJE-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.81
Rot. Bonds5

About ethyl 3-oxo-4-thiophen-2-ylbutanoate

ethyl 3-oxo-4-thiophen-2-ylbutanoate (PubChem CID 23033667) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is ethyl 3-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-thiophen-2-ylbutanoate
PubChem CID23033667
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Nameethyl 3-oxo-4-thiophen-2-ylbutanoate
SMILESCCOC(=O)CC(=O)Cc1cccs1
InChIInChI=1S/C10H12O3S/c1-2-13-10(12)7-8(11)6-9-4-3-5-14-9/h3-5H,2,6-7H2,1H3
InChIKeyBFMQNIQQBWPFJE-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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of ethyl 3-oxo-4-thiophen-2-ylbutanoate (CID 23033667) is ethyl 3-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for ethyl 3-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for ethyl 3-oxo-4-thiophen-2-ylbutanoate is CCOC(=O)CC(=O)Cc1cccs1.
What is the InChIKey of ethyl 3-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is BFMQNIQQBWPFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-2-13-10(12)7-8(11)6-9-4-3-5-14-9/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 3-oxo-4-thiophen-2-ylbutanoate?
ethyl 3-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 3-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 23033667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).