[1-(2-chlorophenyl)-2-oxo-2-thiophen-2-ylethyl] acetate

C14H11ClO3S — CID 155936277

IUPAC[1-(2-chlorophenyl)-2-oxo-2-thiophen-2-ylethyl] acetate
SMILESCC(=O)OC(C(=O)c1cccs1)c1ccccc1Cl
InChIInChI=1S/C14H11ClO3S/c1-9(16)18-14(10-5-2-3-6-11(10)15)13(17)12-7-4-8-19-12/h2-8,14H,1H3
InChIKeyQQYLRXFQTNPEJL-UHFFFAOYSA-N
MW294.76 g/mol
LogP3.89
Rot. Bonds4

About [1-(2-chlorophenyl)-2-oxo-2-thiophen-2-ylethyl] acetate

[1-(2-chlorophenyl)-2-oxo-2-thiophen-2-ylethyl] acetate (PubChem CID 155936277) has the molecular formula C14H11ClO3S and a molecular weight of 294.76 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-2-oxo-2-thiophen-2-ylethyl] acetate.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-2-oxo-2-thiophen-2-ylethyl] acetate
PubChem CID155936277
Molecular FormulaC14H11ClO3S
Molecular Weight294.76 g/mol
Exact Mass294.01
IUPAC Name[1-(2-chlorophenyl)-2-oxo-2-thiophen-2-ylethyl] acetate
SMILESCC(=O)OC(C(=O)c1cccs1)c1ccccc1Cl
InChIInChI=1S/C14H11ClO3S/c1-9(16)18-14(10-5-2-3-6-11(10)15)13(17)12-7-4-8-19-12/h2-8,14H,1H3
InChIKeyQQYLRXFQTNPEJL-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-2-oxo-2-thiophen-2-ylethyl] acetate?
The IUPAC name of [1-(2-chlorophenyl)-2-oxo-2-thiophen-2-ylethyl] acetate (CID 155936277) is [1-(2-chlorophenyl)-2-oxo-2-thiophen-2-ylethyl] acetate.
What is the SMILES notation for [1-(2-chlorophenyl)-2-oxo-2-thiophen-2-ylethyl] acetate?
The canonical SMILES for [1-(2-chlorophenyl)-2-oxo-2-thiophen-2-ylethyl] acetate is CC(=O)OC(C(=O)c1cccs1)c1ccccc1Cl.
What is the InChIKey of [1-(2-chlorophenyl)-2-oxo-2-thiophen-2-ylethyl] acetate?
The InChIKey is QQYLRXFQTNPEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO3S/c1-9(16)18-14(10-5-2-3-6-11(10)15)13(17)12-7-4-8-19-12/h2-8,14H,1H3.
What are the key properties of [1-(2-chlorophenyl)-2-oxo-2-thiophen-2-ylethyl] acetate?
[1-(2-chlorophenyl)-2-oxo-2-thiophen-2-ylethyl] acetate has a molecular weight of 294.76 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-2-oxo-2-thiophen-2-ylethyl] acetate is sourced from PubChem (CID 155936277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).