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

C11H12F2O2S — CID 46220009

IUPACethyl 2,2-difluoro-2-(4-methylsulfanylphenyl)acetate
SMILESCCOC(=O)C(F)(F)c1ccc(SC)cc1
InChIInChI=1S/C11H12F2O2S/c1-3-15-10(14)11(12,13)8-4-6-9(16-2)7-5-8/h4-7H,3H2,1-2H3
InChIKeyCYODRSMGYYPWMK-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.06
Rot. Bonds4

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

ethyl 2,2-difluoro-2-(4-methylsulfanylphenyl)acetate (PubChem CID 46220009) has the molecular formula C11H12F2O2S and a molecular weight of 246.28 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(4-methylsulfanylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(4-methylsulfanylphenyl)acetate
PubChem CID46220009
Molecular FormulaC11H12F2O2S
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Nameethyl 2,2-difluoro-2-(4-methylsulfanylphenyl)acetate
SMILESCCOC(=O)C(F)(F)c1ccc(SC)cc1
InChIInChI=1S/C11H12F2O2S/c1-3-15-10(14)11(12,13)8-4-6-9(16-2)7-5-8/h4-7H,3H2,1-2H3
InChIKeyCYODRSMGYYPWMK-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2,2-difluoro-2-(4-methylsulfanylphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Methylthio)phenylacetic acid
CID 4983912
Benzeneacetic acid, 4-((1-methylethyl)thio)-
CID 198975
Ethyl 2,2-difluoro-2-phenylacetate
CID 10631860
2-[2-(Methylsulfanyl)phenyl]acetic acid
CID 12533891
3-[4-(Methylsulfanyl)phenyl]propanoic acid
CID 3801098
2(5H)-Furanone, 4-[4-(methylthio)phenyl]-3-phenyl-
CID 11044235
Ethyl 4-thiomethylbenzoylformate
CID 2758911
Ethyl (4-(methylthio)phenyl)acetate
CID 10512649
3-(Methylthio)phenylacetic acid
CID 2737461
6-(4-Methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate
CID 11197601
4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one
CID 118721980
Ethyl 4-[(nonafluorobutyl)sulfanyl]benzoate
CID 138396364

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(4-methylsulfanylphenyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(4-methylsulfanylphenyl)acetate (CID 46220009) is ethyl 2,2-difluoro-2-(4-methylsulfanylphenyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(4-methylsulfanylphenyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(4-methylsulfanylphenyl)acetate is CCOC(=O)C(F)(F)c1ccc(SC)cc1.
What is the InChIKey of ethyl 2,2-difluoro-2-(4-methylsulfanylphenyl)acetate?
The InChIKey is CYODRSMGYYPWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S/c1-3-15-10(14)11(12,13)8-4-6-9(16-2)7-5-8/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(4-methylsulfanylphenyl)acetate?
ethyl 2,2-difluoro-2-(4-methylsulfanylphenyl)acetate has a molecular weight of 246.28 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(4-methylsulfanylphenyl)acetate is sourced from PubChem (CID 46220009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).