ethyl 3-(4-fluorophenyl)sulfanylpropanoate

C11H13FO2S — CID 2781668

IUPACethyl 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C11H13FO2S/c1-2-14-11(13)7-8-15-10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyXGFIIINCFMUSEH-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.87
Rot. Bonds5

About ethyl 3-(4-fluorophenyl)sulfanylpropanoate

ethyl 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 2781668) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID2781668
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Nameethyl 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C11H13FO2S/c1-2-14-11(13)7-8-15-10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyXGFIIINCFMUSEH-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-(4-fluorophenyl)sulfanylpropanoate 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 ethyl 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)sulfanylpropanoate (CID 2781668) is ethyl 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)sulfanylpropanoate is CCOC(=O)CCSc1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is XGFIIINCFMUSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-2-14-11(13)7-8-15-10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(4-fluorophenyl)sulfanylpropanoate?
ethyl 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 228.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 2781668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).