ethyl 3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate

C8H9F3O3S — CID 13398691

IUPACethyl 3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate
SMILESCCOC(=O)C1SC(C(F)(F)F)CC1=O
InChIInChI=1S/C8H9F3O3S/c1-2-14-7(13)6-4(12)3-5(15-6)8(9,10)11/h5-6H,2-3H2,1H3
InChIKeyLDBAVVWAMCPVEG-UHFFFAOYSA-N
MW242.22 g/mol
LogP1.55
Rot. Bonds2

About ethyl 3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate

ethyl 3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate (PubChem CID 13398691) has the molecular formula C8H9F3O3S and a molecular weight of 242.22 g/mol. Its IUPAC name is ethyl 3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate
PubChem CID13398691
Molecular FormulaC8H9F3O3S
Molecular Weight242.22 g/mol
Exact Mass242.02
IUPAC Nameethyl 3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate
SMILESCCOC(=O)C1SC(C(F)(F)F)CC1=O
InChIInChI=1S/C8H9F3O3S/c1-2-14-7(13)6-4(12)3-5(15-6)8(9,10)11/h5-6H,2-3H2,1H3
InChIKeyLDBAVVWAMCPVEG-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate?
The IUPAC name of ethyl 3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate (CID 13398691) is ethyl 3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate is CCOC(=O)C1SC(C(F)(F)F)CC1=O.
What is the InChIKey of ethyl 3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate?
The InChIKey is LDBAVVWAMCPVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3S/c1-2-14-7(13)6-4(12)3-5(15-6)8(9,10)11/h5-6H,2-3H2,1H3.
What are the key properties of ethyl 3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate?
ethyl 3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate has a molecular weight of 242.22 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate is sourced from PubChem (CID 13398691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).