ethyl 2-fluoro-2-phenylsulfanylpropanoate

C11H13FO2S — CID 10421303

IUPACethyl 2-fluoro-2-phenylsulfanylpropanoate
SMILESCCOC(=O)C(C)(F)Sc1ccccc1
InChIInChI=1S/C11H13FO2S/c1-3-14-10(13)11(2,12)15-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyZYGUOLWRBYWHKH-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.03
Rot. Bonds4

About ethyl 2-fluoro-2-phenylsulfanylpropanoate

ethyl 2-fluoro-2-phenylsulfanylpropanoate (PubChem CID 10421303) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-fluoro-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-phenylsulfanylpropanoate
PubChem CID10421303
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Nameethyl 2-fluoro-2-phenylsulfanylpropanoate
SMILESCCOC(=O)C(C)(F)Sc1ccccc1
InChIInChI=1S/C11H13FO2S/c1-3-14-10(13)11(2,12)15-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyZYGUOLWRBYWHKH-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-fluoro-2-phenylsulfanylpropanoate 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 2-fluoro-2-phenylsulfanylpropanoate?
The IUPAC name of ethyl 2-fluoro-2-phenylsulfanylpropanoate (CID 10421303) is ethyl 2-fluoro-2-phenylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-fluoro-2-phenylsulfanylpropanoate?
The canonical SMILES for ethyl 2-fluoro-2-phenylsulfanylpropanoate is CCOC(=O)C(C)(F)Sc1ccccc1.
What is the InChIKey of ethyl 2-fluoro-2-phenylsulfanylpropanoate?
The InChIKey is ZYGUOLWRBYWHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-3-14-10(13)11(2,12)15-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-phenylsulfanylpropanoate?
ethyl 2-fluoro-2-phenylsulfanylpropanoate has a molecular weight of 228.29 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-phenylsulfanylpropanoate is sourced from PubChem (CID 10421303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).