ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate

C12H14F2O2S — CID 125472129

IUPACethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(SCC)cc1
InChIInChI=1S/C12H14F2O2S/c1-3-16-11(15)12(13,14)9-5-7-10(8-6-9)17-4-2/h5-8H,3-4H2,1-2H3
InChIKeyWWLGDKZZNLFNNY-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.45
Rot. Bonds5

About ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate

ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate (PubChem CID 125472129) has the molecular formula C12H14F2O2S and a molecular weight of 260.31 g/mol. Its IUPAC name is ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate
PubChem CID125472129
Molecular FormulaC12H14F2O2S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Nameethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(SCC)cc1
InChIInChI=1S/C12H14F2O2S/c1-3-16-11(15)12(13,14)9-5-7-10(8-6-9)17-4-2/h5-8H,3-4H2,1-2H3
InChIKeyWWLGDKZZNLFNNY-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate (CID 125472129) is ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccc(SCC)cc1.
What is the InChIKey of ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate?
The InChIKey is WWLGDKZZNLFNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2S/c1-3-16-11(15)12(13,14)9-5-7-10(8-6-9)17-4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate?
ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate has a molecular weight of 260.31 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate is sourced from PubChem (CID 125472129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).