ethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate

C6H7F3O3S — CID 10536665

IUPACethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate
SMILESCCOC(=O)CSC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O3S/c1-2-12-4(10)3-13-5(11)6(7,8)9/h2-3H2,1H3
InChIKeyXMLKKQBNGUPMMM-UHFFFAOYSA-N
MW216.18 g/mol
LogP1.37
Rot. Bonds3

About ethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate

ethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate (PubChem CID 10536665) has the molecular formula C6H7F3O3S and a molecular weight of 216.18 g/mol. Its IUPAC name is ethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate
PubChem CID10536665
Molecular FormulaC6H7F3O3S
Molecular Weight216.18 g/mol
Exact Mass216.01
IUPAC Nameethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate
SMILESCCOC(=O)CSC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O3S/c1-2-12-4(10)3-13-5(11)6(7,8)9/h2-3H2,1H3
InChIKeyXMLKKQBNGUPMMM-UHFFFAOYSA-N
XLogP1.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.18
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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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
Trifluoromethylsulfanyl-acetic acid ethyl ester
CID 11298400
Ethyl 2-(difluoromethylthio)acetate
CID 2109196
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
2-[2-(2,2,2-Trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate
CID 14574862
Methyl 2-((trifluoromethyl)sulfanyl)propanoate
CID 101890168
4-Methyl-2-trifluoromethyl-1,3-oxathiolan-5-one
CID 129799655

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate?
The IUPAC name of ethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate (CID 10536665) is ethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate is CCOC(=O)CSC(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate?
The InChIKey is XMLKKQBNGUPMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O3S/c1-2-12-4(10)3-13-5(11)6(7,8)9/h2-3H2,1H3.
What are the key properties of ethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate?
ethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate has a molecular weight of 216.18 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate is sourced from PubChem (CID 10536665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).