ethyl 2-fluoro-2-(4-methylsulfanylphenyl)acetate

C11H13FO2S — CID 20814960

IUPACethyl 2-fluoro-2-(4-methylsulfanylphenyl)acetate
SMILESCCOC(=O)C(F)c1ccc(SC)cc1
InChIInChI=1S/C11H13FO2S/c1-3-14-11(13)10(12)8-4-6-9(15-2)7-5-8/h4-7,10H,3H2,1-2H3
InChIKeyLMJNJZULSSSUIG-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.98
Rot. Bonds4

About ethyl 2-fluoro-2-(4-methylsulfanylphenyl)acetate

ethyl 2-fluoro-2-(4-methylsulfanylphenyl)acetate (PubChem CID 20814960) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(4-methylsulfanylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(4-methylsulfanylphenyl)acetate
PubChem CID20814960
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Nameethyl 2-fluoro-2-(4-methylsulfanylphenyl)acetate
SMILESCCOC(=O)C(F)c1ccc(SC)cc1
InChIInChI=1S/C11H13FO2S/c1-3-14-11(13)10(12)8-4-6-9(15-2)7-5-8/h4-7,10H,3H2,1-2H3
InChIKeyLMJNJZULSSSUIG-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(4-methylsulfanylphenyl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(4-methylsulfanylphenyl)acetate (CID 20814960) is ethyl 2-fluoro-2-(4-methylsulfanylphenyl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(4-methylsulfanylphenyl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(4-methylsulfanylphenyl)acetate is CCOC(=O)C(F)c1ccc(SC)cc1.
What is the InChIKey of ethyl 2-fluoro-2-(4-methylsulfanylphenyl)acetate?
The InChIKey is LMJNJZULSSSUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-3-14-11(13)10(12)8-4-6-9(15-2)7-5-8/h4-7,10H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-(4-methylsulfanylphenyl)acetate?
ethyl 2-fluoro-2-(4-methylsulfanylphenyl)acetate has a molecular weight of 228.29 g/mol, XLogP of 2.98, 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-(4-methylsulfanylphenyl)acetate is sourced from PubChem (CID 20814960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).