4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid

C8H7ClO3S — CID 2384324

IUPAC4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C8H7ClO3S/c9-7-3-2-6(13-7)5(10)1-4-8(11)12/h2-3H,1,4H2,(H,11,12)
InChIKeyQVRXRXKGJQLWMJ-UHFFFAOYSA-N
MW218.66 g/mol
LogP2.45
Rot. Bonds4

About 4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid

4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid (PubChem CID 2384324) has the molecular formula C8H7ClO3S and a molecular weight of 218.66 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid
PubChem CID2384324
Molecular FormulaC8H7ClO3S
Molecular Weight218.66 g/mol
Exact Mass217.98
IUPAC Name4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C8H7ClO3S/c9-7-3-2-6(13-7)5(10)1-4-8(11)12/h2-3H,1,4H2,(H,11,12)
InChIKeyQVRXRXKGJQLWMJ-UHFFFAOYSA-N
XLogP2.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid (CID 2384324) is 4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc(Cl)s1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid?
The InChIKey is QVRXRXKGJQLWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S/c9-7-3-2-6(13-7)5(10)1-4-8(11)12/h2-3H,1,4H2,(H,11,12).
What are the key properties of 4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid?
4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid has a molecular weight of 218.66 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 2384324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).