ethyl 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoate

C17H16F2O2S — CID 19927552

IUPACethyl 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoate
SMILESCCOC(=O)C(CSc1ccccc1F)c1ccc(F)cc1
InChIInChI=1S/C17H16F2O2S/c1-2-21-17(20)14(12-7-9-13(18)10-8-12)11-22-16-6-4-3-5-15(16)19/h3-10,14H,2,11H2,1H3
InChIKeyOTKXXALNGBVJPC-UHFFFAOYSA-N
MW322.38 g/mol
LogP4.40
Rot. Bonds6

About ethyl 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoate

ethyl 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoate (PubChem CID 19927552) has the molecular formula C17H16F2O2S and a molecular weight of 322.38 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoate
PubChem CID19927552
Molecular FormulaC17H16F2O2S
Molecular Weight322.38 g/mol
Exact Mass322.08
IUPAC Nameethyl 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoate
SMILESCCOC(=O)C(CSc1ccccc1F)c1ccc(F)cc1
InChIInChI=1S/C17H16F2O2S/c1-2-21-17(20)14(12-7-9-13(18)10-8-12)11-22-16-6-4-3-5-15(16)19/h3-10,14H,2,11H2,1H3
InChIKeyOTKXXALNGBVJPC-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoate (CID 19927552) is ethyl 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoate is CCOC(=O)C(CSc1ccccc1F)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoate?
The InChIKey is OTKXXALNGBVJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2S/c1-2-21-17(20)14(12-7-9-13(18)10-8-12)11-22-16-6-4-3-5-15(16)19/h3-10,14H,2,11H2,1H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoate?
ethyl 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoate has a molecular weight of 322.38 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 19927552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).