ethyl 3-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-3-oxopropanoate

C18H17FO3S — CID 11279000

IUPACethyl 3-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(F)cc1)c1ccc(SC)cc1
InChIInChI=1S/C18H17FO3S/c1-3-22-18(21)16(12-6-10-15(23-2)11-7-12)17(20)13-4-8-14(19)9-5-13/h4-11,16H,3H2,1-2H3
InChIKeyAUPXVXZYRJYEAP-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.08
Rot. Bonds6

About ethyl 3-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-3-oxopropanoate

ethyl 3-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-3-oxopropanoate (PubChem CID 11279000) has the molecular formula C18H17FO3S and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-3-oxopropanoate
PubChem CID11279000
Molecular FormulaC18H17FO3S
Molecular Weight332.40 g/mol
Exact Mass332.09
IUPAC Nameethyl 3-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(F)cc1)c1ccc(SC)cc1
InChIInChI=1S/C18H17FO3S/c1-3-22-18(21)16(12-6-10-15(23-2)11-7-12)17(20)13-4-8-14(19)9-5-13/h4-11,16H,3H2,1-2H3
InChIKeyAUPXVXZYRJYEAP-UHFFFAOYSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.08
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-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-3-oxopropanoate (CID 11279000) is ethyl 3-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-3-oxopropanoate is CCOC(=O)C(C(=O)c1ccc(F)cc1)c1ccc(SC)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-3-oxopropanoate?
The InChIKey is AUPXVXZYRJYEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO3S/c1-3-22-18(21)16(12-6-10-15(23-2)11-7-12)17(20)13-4-8-14(19)9-5-13/h4-11,16H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-3-oxopropanoate?
ethyl 3-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-3-oxopropanoate has a molecular weight of 332.40 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-3-oxopropanoate is sourced from PubChem (CID 11279000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).