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

C16H14O3S — CID 13068881

IUPAC(2-oxo-2-phenyl-1-phenylsulfanylethyl) acetate
SMILESCC(=O)OC(Sc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C16H14O3S/c1-12(17)19-16(20-14-10-6-3-7-11-14)15(18)13-8-4-2-5-9-13/h2-11,16H,1H3
InChIKeyUNTLHYXTIXPOCC-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.55
Rot. Bonds5

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

(2-oxo-2-phenyl-1-phenylsulfanylethyl) acetate (PubChem CID 13068881) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is (2-oxo-2-phenyl-1-phenylsulfanylethyl) acetate.

Molecular Properties

Compound Name(2-oxo-2-phenyl-1-phenylsulfanylethyl) acetate
PubChem CID13068881
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name(2-oxo-2-phenyl-1-phenylsulfanylethyl) acetate
SMILESCC(=O)OC(Sc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C16H14O3S/c1-12(17)19-16(20-14-10-6-3-7-11-14)15(18)13-8-4-2-5-9-13/h2-11,16H,1H3
InChIKeyUNTLHYXTIXPOCC-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2-oxo-2-phenyl-1-phenylsulfanylethyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenyl-1-phenylsulfanylethyl) acetate?
The IUPAC name of (2-oxo-2-phenyl-1-phenylsulfanylethyl) acetate (CID 13068881) is (2-oxo-2-phenyl-1-phenylsulfanylethyl) acetate.
What is the SMILES notation for (2-oxo-2-phenyl-1-phenylsulfanylethyl) acetate?
The canonical SMILES for (2-oxo-2-phenyl-1-phenylsulfanylethyl) acetate is CC(=O)OC(Sc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of (2-oxo-2-phenyl-1-phenylsulfanylethyl) acetate?
The InChIKey is UNTLHYXTIXPOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-12(17)19-16(20-14-10-6-3-7-11-14)15(18)13-8-4-2-5-9-13/h2-11,16H,1H3.
What are the key properties of (2-oxo-2-phenyl-1-phenylsulfanylethyl) acetate?
(2-oxo-2-phenyl-1-phenylsulfanylethyl) acetate has a molecular weight of 286.35 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenyl-1-phenylsulfanylethyl) acetate is sourced from PubChem (CID 13068881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).