ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate

C9H9ClO3S — CID 57214731

IUPACethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)C(Cl)C(=O)c1cccs1
InChIInChI=1S/C9H9ClO3S/c1-2-13-9(12)7(10)8(11)6-4-3-5-14-6/h3-5,7H,2H2,1H3
InChIKeyPWVLZEHPZKTUGO-UHFFFAOYSA-N
MW232.69 g/mol
LogP2.10
Rot. Bonds4

About ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate

ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate (PubChem CID 57214731) has the molecular formula C9H9ClO3S and a molecular weight of 232.69 g/mol. Its IUPAC name is ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
PubChem CID57214731
Molecular FormulaC9H9ClO3S
Molecular Weight232.69 g/mol
Exact Mass232.00
IUPAC Nameethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)C(Cl)C(=O)c1cccs1
InChIInChI=1S/C9H9ClO3S/c1-2-13-9(12)7(10)8(11)6-4-3-5-14-6/h3-5,7H,2H2,1H3
InChIKeyPWVLZEHPZKTUGO-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
CID 98044566
ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate
CID 139836661
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione
CID 132603517
ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 86649590
2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione
CID 3628681
ethoxycarbonyl thiophene-2-carboxylate
CID 174341165
ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
CID 19009734
ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate
CID 125041848
2,3-dichloropropyl thiophene-2-carboxylate
CID 102162681
2-(thiophene-2-carbonyl)hexanoic acid
CID 69343472

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate?
The IUPAC name of ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate (CID 57214731) is ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate.
What is the SMILES notation for ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate?
The canonical SMILES for ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate is CCOC(=O)C(Cl)C(=O)c1cccs1.
What is the InChIKey of ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate?
The InChIKey is PWVLZEHPZKTUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3S/c1-2-13-9(12)7(10)8(11)6-4-3-5-14-6/h3-5,7H,2H2,1H3.
What are the key properties of ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate?
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate has a molecular weight of 232.69 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 57214731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).