ethyl 2-(trifluoromethylsulfanyl)acetate

C5H7F3O2S — CID 11298400

IUPACethyl 2-(trifluoromethylsulfanyl)acetate
SMILESCCOC(=O)CSC(F)(F)F
InChIInChI=1S/C5H7F3O2S/c1-2-10-4(9)3-11-5(6,7)8/h2-3H2,1H3
InChIKeyOFWYGBPXVQQCGS-UHFFFAOYSA-N
MW188.17 g/mol
LogP1.80
Rot. Bonds3

About ethyl 2-(trifluoromethylsulfanyl)acetate

ethyl 2-(trifluoromethylsulfanyl)acetate (PubChem CID 11298400) has the molecular formula C5H7F3O2S and a molecular weight of 188.17 g/mol. Its IUPAC name is ethyl 2-(trifluoromethylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethylsulfanyl)acetate
PubChem CID11298400
Molecular FormulaC5H7F3O2S
Molecular Weight188.17 g/mol
Exact Mass188.01
IUPAC Nameethyl 2-(trifluoromethylsulfanyl)acetate
SMILESCCOC(=O)CSC(F)(F)F
InChIInChI=1S/C5H7F3O2S/c1-2-10-4(9)3-11-5(6,7)8/h2-3H2,1H3
InChIKeyOFWYGBPXVQQCGS-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2,2-difluoro-2-(methylsulfanyl)acetate
CID 11332710
Ethyl 3-(trifluoromethylthio)propionate
CID 10584238
Ethyl (ethylsulfanyl)(fluoro)acetate
CID 13594875
Ethyl 2-(difluoromethylsulfanyl)acetate
CID 2109196
Ethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate
CID 10536665
Ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate
CID 10847034
3-(Methylthio)propyl 2,2,2-trifluoroacetate
CID 23019448
2-(Trifluoromethyl)-1,3-oxathiolan-5-one
CID 4961756
Trifluoroacetic acid thioethyl ester
CID 57124785
Methyl 2-((trifluoromethyl)sulfanyl)propanoate
CID 101890168
Methyl 2-trifluoromethanesulfinylacetate
CID 165909626
4-Methyl-2-trifluoromethyl-1,3-oxathiolan-5-one
CID 129799655

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trifluoromethylsulfanyl)acetate?
The IUPAC name of ethyl 2-(trifluoromethylsulfanyl)acetate (CID 11298400) is ethyl 2-(trifluoromethylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(trifluoromethylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(trifluoromethylsulfanyl)acetate is CCOC(=O)CSC(F)(F)F.
What is the InChIKey of ethyl 2-(trifluoromethylsulfanyl)acetate?
The InChIKey is OFWYGBPXVQQCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O2S/c1-2-10-4(9)3-11-5(6,7)8/h2-3H2,1H3.
What are the key properties of ethyl 2-(trifluoromethylsulfanyl)acetate?
ethyl 2-(trifluoromethylsulfanyl)acetate has a molecular weight of 188.17 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethylsulfanyl)acetate is sourced from PubChem (CID 11298400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).