2-(4-chlorothiophen-2-yl)-2-oxoacetic acid

C6H3ClO3S — CID 22997641

IUPAC2-(4-chlorothiophen-2-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc(Cl)cs1
InChIInChI=1S/C6H3ClO3S/c7-3-1-4(11-2-3)5(8)6(9)10/h1-2H,(H,9,10)
InChIKeyIXRYGZUVMRXYBI-UHFFFAOYSA-N
MW190.61 g/mol
LogP1.67
Rot. Bonds2

About 2-(4-chlorothiophen-2-yl)-2-oxoacetic acid

2-(4-chlorothiophen-2-yl)-2-oxoacetic acid (PubChem CID 22997641) has the molecular formula C6H3ClO3S and a molecular weight of 190.61 g/mol. Its IUPAC name is 2-(4-chlorothiophen-2-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-chlorothiophen-2-yl)-2-oxoacetic acid
PubChem CID22997641
Molecular FormulaC6H3ClO3S
Molecular Weight190.61 g/mol
Exact Mass189.95
IUPAC Name2-(4-chlorothiophen-2-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc(Cl)cs1
InChIInChI=1S/C6H3ClO3S/c7-3-1-4(11-2-3)5(8)6(9)10/h1-2H,(H,9,10)
InChIKeyIXRYGZUVMRXYBI-UHFFFAOYSA-N
XLogP1.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.61
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4-chlorothiophen-2-yl)-2-oxoacetic acid?
The IUPAC name of 2-(4-chlorothiophen-2-yl)-2-oxoacetic acid (CID 22997641) is 2-(4-chlorothiophen-2-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-chlorothiophen-2-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-chlorothiophen-2-yl)-2-oxoacetic acid is O=C(O)C(=O)c1cc(Cl)cs1.
What is the InChIKey of 2-(4-chlorothiophen-2-yl)-2-oxoacetic acid?
The InChIKey is IXRYGZUVMRXYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClO3S/c7-3-1-4(11-2-3)5(8)6(9)10/h1-2H,(H,9,10).
What are the key properties of 2-(4-chlorothiophen-2-yl)-2-oxoacetic acid?
2-(4-chlorothiophen-2-yl)-2-oxoacetic acid has a molecular weight of 190.61 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorothiophen-2-yl)-2-oxoacetic acid is sourced from PubChem (CID 22997641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).