diethyl 2-[2-(4-fluorophenyl)-1-methylsulfanylpropan-2-yl]propanedioate

C17H23FO4S — CID 59692402

IUPACdiethyl 2-[2-(4-fluorophenyl)-1-methylsulfanylpropan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(CSC)c1ccc(F)cc1
InChIInChI=1S/C17H23FO4S/c1-5-21-15(19)14(16(20)22-6-2)17(3,11-23-4)12-7-9-13(18)10-8-12/h7-10,14H,5-6,11H2,1-4H3
InChIKeyQOANOCAOFIXSRA-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.19
Rot. Bonds8

About diethyl 2-[2-(4-fluorophenyl)-1-methylsulfanylpropan-2-yl]propanedioate

diethyl 2-[2-(4-fluorophenyl)-1-methylsulfanylpropan-2-yl]propanedioate (PubChem CID 59692402) has the molecular formula C17H23FO4S and a molecular weight of 342.43 g/mol. Its IUPAC name is diethyl 2-[2-(4-fluorophenyl)-1-methylsulfanylpropan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(4-fluorophenyl)-1-methylsulfanylpropan-2-yl]propanedioate
PubChem CID59692402
Molecular FormulaC17H23FO4S
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Namediethyl 2-[2-(4-fluorophenyl)-1-methylsulfanylpropan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(CSC)c1ccc(F)cc1
InChIInChI=1S/C17H23FO4S/c1-5-21-15(19)14(16(20)22-6-2)17(3,11-23-4)12-7-9-13(18)10-8-12/h7-10,14H,5-6,11H2,1-4H3
InChIKeyQOANOCAOFIXSRA-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 diethyl 2-[2-(4-fluorophenyl)-1-methylsulfanylpropan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[2-(4-fluorophenyl)-1-methylsulfanylpropan-2-yl]propanedioate (CID 59692402) is diethyl 2-[2-(4-fluorophenyl)-1-methylsulfanylpropan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(4-fluorophenyl)-1-methylsulfanylpropan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[2-(4-fluorophenyl)-1-methylsulfanylpropan-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)(CSC)c1ccc(F)cc1.
What is the InChIKey of diethyl 2-[2-(4-fluorophenyl)-1-methylsulfanylpropan-2-yl]propanedioate?
The InChIKey is QOANOCAOFIXSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO4S/c1-5-21-15(19)14(16(20)22-6-2)17(3,11-23-4)12-7-9-13(18)10-8-12/h7-10,14H,5-6,11H2,1-4H3.
What are the key properties of diethyl 2-[2-(4-fluorophenyl)-1-methylsulfanylpropan-2-yl]propanedioate?
diethyl 2-[2-(4-fluorophenyl)-1-methylsulfanylpropan-2-yl]propanedioate has a molecular weight of 342.43 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(4-fluorophenyl)-1-methylsulfanylpropan-2-yl]propanedioate is sourced from PubChem (CID 59692402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).