ethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate

C16H14O3S — CID 21421392

IUPACethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
SMILESCCOC(=O)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C16H14O3S/c1-2-19-16(18)15(17)12-8-10-14(11-9-12)20-13-6-4-3-5-7-13/h3-11H,2H2,1H3
InChIKeyNQEMJMLZHLVDNC-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.58
Rot. Bonds5

About ethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate

ethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate (PubChem CID 21421392) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is ethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
PubChem CID21421392
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Nameethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
SMILESCCOC(=O)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C16H14O3S/c1-2-19-16(18)15(17)12-8-10-14(11-9-12)20-13-6-4-3-5-7-13/h3-11H,2H2,1H3
InChIKeyNQEMJMLZHLVDNC-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.58
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 ethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate?
The IUPAC name of ethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate (CID 21421392) is ethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate is CCOC(=O)C(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of ethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate?
The InChIKey is NQEMJMLZHLVDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-2-19-16(18)15(17)12-8-10-14(11-9-12)20-13-6-4-3-5-7-13/h3-11H,2H2,1H3.
What are the key properties of ethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate?
ethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate has a molecular weight of 286.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate is sourced from PubChem (CID 21421392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).