ethyl 2,2-difluoro-2-(4-methylsulfanylphenoxy)acetate

C11H12F2O3S — CID 66454145

IUPACethyl 2,2-difluoro-2-(4-methylsulfanylphenoxy)acetate
SMILESCCOC(=O)C(F)(F)Oc1ccc(SC)cc1
InChIInChI=1S/C11H12F2O3S/c1-3-15-10(14)11(12,13)16-8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3
InChIKeyHIKBWGPQUYWPFT-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.94
Rot. Bonds5

About ethyl 2,2-difluoro-2-(4-methylsulfanylphenoxy)acetate

ethyl 2,2-difluoro-2-(4-methylsulfanylphenoxy)acetate (PubChem CID 66454145) has the molecular formula C11H12F2O3S and a molecular weight of 262.28 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(4-methylsulfanylphenoxy)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(4-methylsulfanylphenoxy)acetate
PubChem CID66454145
Molecular FormulaC11H12F2O3S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Nameethyl 2,2-difluoro-2-(4-methylsulfanylphenoxy)acetate
SMILESCCOC(=O)C(F)(F)Oc1ccc(SC)cc1
InChIInChI=1S/C11H12F2O3S/c1-3-15-10(14)11(12,13)16-8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3
InChIKeyHIKBWGPQUYWPFT-UHFFFAOYSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(4-methylsulfanylphenoxy)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(4-methylsulfanylphenoxy)acetate (CID 66454145) is ethyl 2,2-difluoro-2-(4-methylsulfanylphenoxy)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(4-methylsulfanylphenoxy)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(4-methylsulfanylphenoxy)acetate is CCOC(=O)C(F)(F)Oc1ccc(SC)cc1.
What is the InChIKey of ethyl 2,2-difluoro-2-(4-methylsulfanylphenoxy)acetate?
The InChIKey is HIKBWGPQUYWPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3S/c1-3-15-10(14)11(12,13)16-8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(4-methylsulfanylphenoxy)acetate?
ethyl 2,2-difluoro-2-(4-methylsulfanylphenoxy)acetate has a molecular weight of 262.28 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(4-methylsulfanylphenoxy)acetate is sourced from PubChem (CID 66454145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).