(4-chlorothiophen-3-yl) 2-oxopropanoate

C7H5ClO3S — CID 54530223

IUPAC(4-chlorothiophen-3-yl) 2-oxopropanoate
SMILESCC(=O)C(=O)Oc1cscc1Cl
InChIInChI=1S/C7H5ClO3S/c1-4(9)7(10)11-6-3-12-2-5(6)8/h2-3H,1H3
InChIKeyYVZPLZJFMQOFLQ-UHFFFAOYSA-N
MW204.63 g/mol
LogP1.90
Rot. Bonds2

About (4-chlorothiophen-3-yl) 2-oxopropanoate

(4-chlorothiophen-3-yl) 2-oxopropanoate (PubChem CID 54530223) has the molecular formula C7H5ClO3S and a molecular weight of 204.63 g/mol. Its IUPAC name is (4-chlorothiophen-3-yl) 2-oxopropanoate.

Molecular Properties

Compound Name(4-chlorothiophen-3-yl) 2-oxopropanoate
PubChem CID54530223
Molecular FormulaC7H5ClO3S
Molecular Weight204.63 g/mol
Exact Mass203.96
IUPAC Name(4-chlorothiophen-3-yl) 2-oxopropanoate
SMILESCC(=O)C(=O)Oc1cscc1Cl
InChIInChI=1S/C7H5ClO3S/c1-4(9)7(10)11-6-3-12-2-5(6)8/h2-3H,1H3
InChIKeyYVZPLZJFMQOFLQ-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.63
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-chlorothiophen-3-yl) 2-oxopropanoate?
The IUPAC name of (4-chlorothiophen-3-yl) 2-oxopropanoate (CID 54530223) is (4-chlorothiophen-3-yl) 2-oxopropanoate.
What is the SMILES notation for (4-chlorothiophen-3-yl) 2-oxopropanoate?
The canonical SMILES for (4-chlorothiophen-3-yl) 2-oxopropanoate is CC(=O)C(=O)Oc1cscc1Cl.
What is the InChIKey of (4-chlorothiophen-3-yl) 2-oxopropanoate?
The InChIKey is YVZPLZJFMQOFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO3S/c1-4(9)7(10)11-6-3-12-2-5(6)8/h2-3H,1H3.
What are the key properties of (4-chlorothiophen-3-yl) 2-oxopropanoate?
(4-chlorothiophen-3-yl) 2-oxopropanoate has a molecular weight of 204.63 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorothiophen-3-yl) 2-oxopropanoate is sourced from PubChem (CID 54530223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).