(2-oxo-2-thiophen-2-ylethyl) benzoate

C13H10O3S — CID 875199

IUPAC(2-oxo-2-thiophen-2-ylethyl) benzoate
SMILESO=C(OCC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C13H10O3S/c14-11(12-7-4-8-17-12)9-16-13(15)10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyWTRJBRYIHAPCFN-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.79
Rot. Bonds4

About (2-oxo-2-thiophen-2-ylethyl) benzoate

(2-oxo-2-thiophen-2-ylethyl) benzoate (PubChem CID 875199) has the molecular formula C13H10O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) benzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) benzoate
PubChem CID875199
Molecular FormulaC13H10O3S
Molecular Weight246.29 g/mol
Exact Mass246.04
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) benzoate
SMILESO=C(OCC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C13H10O3S/c14-11(12-7-4-8-17-12)9-16-13(15)10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyWTRJBRYIHAPCFN-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) benzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) benzoate (CID 875199) is (2-oxo-2-thiophen-2-ylethyl) benzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) benzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) benzoate is O=C(OCC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) benzoate?
The InChIKey is WTRJBRYIHAPCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3S/c14-11(12-7-4-8-17-12)9-16-13(15)10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) benzoate?
(2-oxo-2-thiophen-2-ylethyl) benzoate has a molecular weight of 246.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) benzoate is sourced from PubChem (CID 875199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).