ethyl 4-oxo-2-(trifluoromethyl)thiolane-3-carboxylate

C8H9F3O3S — CID 13398692

IUPACethyl 4-oxo-2-(trifluoromethyl)thiolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)CSC1C(F)(F)F
InChIInChI=1S/C8H9F3O3S/c1-2-14-7(13)5-4(12)3-15-6(5)8(9,10)11/h5-6H,2-3H2,1H3
InChIKeyATLIABIGJBAXIQ-UHFFFAOYSA-N
MW242.22 g/mol
LogP1.41
Rot. Bonds2

About ethyl 4-oxo-2-(trifluoromethyl)thiolane-3-carboxylate

ethyl 4-oxo-2-(trifluoromethyl)thiolane-3-carboxylate (PubChem CID 13398692) has the molecular formula C8H9F3O3S and a molecular weight of 242.22 g/mol. Its IUPAC name is ethyl 4-oxo-2-(trifluoromethyl)thiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-(trifluoromethyl)thiolane-3-carboxylate
PubChem CID13398692
Molecular FormulaC8H9F3O3S
Molecular Weight242.22 g/mol
Exact Mass242.02
IUPAC Nameethyl 4-oxo-2-(trifluoromethyl)thiolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)CSC1C(F)(F)F
InChIInChI=1S/C8H9F3O3S/c1-2-14-7(13)5-4(12)3-15-6(5)8(9,10)11/h5-6H,2-3H2,1H3
InChIKeyATLIABIGJBAXIQ-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-oxo-2-(trifluoromethyl)thiolane-3-carboxylate 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

Ethyl 4-oxothiolane-3-carboxylate
CID 310629
Ethyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate
CID 18434481
Methyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate
CID 18434716
Propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate
CID 18434742
Propan-2-yl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate
CID 140460937
Ethyl 4,5-dimethyl-3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate
CID 177943149
Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate
CID 458299
Butyl 4-oxothiolane-3-carboxylate
CID 21572524
Ethyl 2-ethylsulfanyl-4,4,4-trifluoro-3-oxobutanoate
CID 10634023
Ethyl 4-ethylsulfanyl-2,2-difluoro-3-oxobutanoate
CID 65127680
Ethyl 2,2-difluoro-3-oxo-4-propylsulfanylbutanoate
CID 65129058
Ethyl 2,2-difluoro-3-oxo-4-propan-2-ylsulfanylbutanoate
CID 65132091

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-(trifluoromethyl)thiolane-3-carboxylate?
The IUPAC name of ethyl 4-oxo-2-(trifluoromethyl)thiolane-3-carboxylate (CID 13398692) is ethyl 4-oxo-2-(trifluoromethyl)thiolane-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-(trifluoromethyl)thiolane-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-(trifluoromethyl)thiolane-3-carboxylate is CCOC(=O)C1C(=O)CSC1C(F)(F)F.
What is the InChIKey of ethyl 4-oxo-2-(trifluoromethyl)thiolane-3-carboxylate?
The InChIKey is ATLIABIGJBAXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3S/c1-2-14-7(13)5-4(12)3-15-6(5)8(9,10)11/h5-6H,2-3H2,1H3.
What are the key properties of ethyl 4-oxo-2-(trifluoromethyl)thiolane-3-carboxylate?
ethyl 4-oxo-2-(trifluoromethyl)thiolane-3-carboxylate has a molecular weight of 242.22 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-(trifluoromethyl)thiolane-3-carboxylate is sourced from PubChem (CID 13398692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).