(2-oxo-1-phenyl-2-phenylsulfanylethyl) acetate

C16H14O3S — CID 24972413

IUPAC(2-oxo-1-phenyl-2-phenylsulfanylethyl) acetate
SMILESCC(=O)OC(C(=O)Sc1ccccc1)c1ccccc1
InChIInChI=1S/C16H14O3S/c1-12(17)19-15(13-8-4-2-5-9-13)16(18)20-14-10-6-3-7-11-14/h2-11,15H,1H3
InChIKeyQCORXQICLRNCBV-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.61
Rot. Bonds4

About (2-oxo-1-phenyl-2-phenylsulfanylethyl) acetate

(2-oxo-1-phenyl-2-phenylsulfanylethyl) acetate (PubChem CID 24972413) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is (2-oxo-1-phenyl-2-phenylsulfanylethyl) acetate.

Molecular Properties

Compound Name(2-oxo-1-phenyl-2-phenylsulfanylethyl) acetate
PubChem CID24972413
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name(2-oxo-1-phenyl-2-phenylsulfanylethyl) acetate
SMILESCC(=O)OC(C(=O)Sc1ccccc1)c1ccccc1
InChIInChI=1S/C16H14O3S/c1-12(17)19-15(13-8-4-2-5-9-13)16(18)20-14-10-6-3-7-11-14/h2-11,15H,1H3
InChIKeyQCORXQICLRNCBV-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-phenyl-2-phenylsulfanylethyl) acetate?
The IUPAC name of (2-oxo-1-phenyl-2-phenylsulfanylethyl) acetate (CID 24972413) is (2-oxo-1-phenyl-2-phenylsulfanylethyl) acetate.
What is the SMILES notation for (2-oxo-1-phenyl-2-phenylsulfanylethyl) acetate?
The canonical SMILES for (2-oxo-1-phenyl-2-phenylsulfanylethyl) acetate is CC(=O)OC(C(=O)Sc1ccccc1)c1ccccc1.
What is the InChIKey of (2-oxo-1-phenyl-2-phenylsulfanylethyl) acetate?
The InChIKey is QCORXQICLRNCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-12(17)19-15(13-8-4-2-5-9-13)16(18)20-14-10-6-3-7-11-14/h2-11,15H,1H3.
What are the key properties of (2-oxo-1-phenyl-2-phenylsulfanylethyl) acetate?
(2-oxo-1-phenyl-2-phenylsulfanylethyl) acetate has a molecular weight of 286.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-phenyl-2-phenylsulfanylethyl) acetate is sourced from PubChem (CID 24972413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).