ethyl 3-oxo-3-phenyl-2-phenylsulfanylpropanoate

C17H16O3S — CID 14728536

IUPACethyl 3-oxo-3-phenyl-2-phenylsulfanylpropanoate
SMILESCCOC(=O)C(Sc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H16O3S/c1-2-20-17(19)16(21-14-11-7-4-8-12-14)15(18)13-9-5-3-6-10-13/h3-12,16H,2H2,1H3
InChIKeyBFFMOADIBXGPKC-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.59
Rot. Bonds6

About ethyl 3-oxo-3-phenyl-2-phenylsulfanylpropanoate

ethyl 3-oxo-3-phenyl-2-phenylsulfanylpropanoate (PubChem CID 14728536) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 3-oxo-3-phenyl-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-phenyl-2-phenylsulfanylpropanoate
PubChem CID14728536
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Nameethyl 3-oxo-3-phenyl-2-phenylsulfanylpropanoate
SMILESCCOC(=O)C(Sc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H16O3S/c1-2-20-17(19)16(21-14-11-7-4-8-12-14)15(18)13-9-5-3-6-10-13/h3-12,16H,2H2,1H3
InChIKeyBFFMOADIBXGPKC-UHFFFAOYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-phenyl-2-phenylsulfanylpropanoate?
The IUPAC name of ethyl 3-oxo-3-phenyl-2-phenylsulfanylpropanoate (CID 14728536) is ethyl 3-oxo-3-phenyl-2-phenylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-oxo-3-phenyl-2-phenylsulfanylpropanoate?
The canonical SMILES for ethyl 3-oxo-3-phenyl-2-phenylsulfanylpropanoate is CCOC(=O)C(Sc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of ethyl 3-oxo-3-phenyl-2-phenylsulfanylpropanoate?
The InChIKey is BFFMOADIBXGPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-2-20-17(19)16(21-14-11-7-4-8-12-14)15(18)13-9-5-3-6-10-13/h3-12,16H,2H2,1H3.
What are the key properties of ethyl 3-oxo-3-phenyl-2-phenylsulfanylpropanoate?
ethyl 3-oxo-3-phenyl-2-phenylsulfanylpropanoate has a molecular weight of 300.38 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-phenyl-2-phenylsulfanylpropanoate is sourced from PubChem (CID 14728536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).