2-(2,2,2-trifluoroethylsulfanyl)ethyl 3-oxobutanoate

C8H11F3O3S — CID 54321236

IUPAC2-(2,2,2-trifluoroethylsulfanyl)ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCSCC(F)(F)F
InChIInChI=1S/C8H11F3O3S/c1-6(12)4-7(13)14-2-3-15-5-8(9,10)11/h2-5H2,1H3
InChIKeySRUYWFIQKHGUIZ-UHFFFAOYSA-N
MW244.23 g/mol
LogP1.80
Rot. Bonds6

About 2-(2,2,2-trifluoroethylsulfanyl)ethyl 3-oxobutanoate

2-(2,2,2-trifluoroethylsulfanyl)ethyl 3-oxobutanoate (PubChem CID 54321236) has the molecular formula C8H11F3O3S and a molecular weight of 244.23 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylsulfanyl)ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylsulfanyl)ethyl 3-oxobutanoate
PubChem CID54321236
Molecular FormulaC8H11F3O3S
Molecular Weight244.23 g/mol
Exact Mass244.04
IUPAC Name2-(2,2,2-trifluoroethylsulfanyl)ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCSCC(F)(F)F
InChIInChI=1S/C8H11F3O3S/c1-6(12)4-7(13)14-2-3-15-5-8(9,10)11/h2-5H2,1H3
InChIKeySRUYWFIQKHGUIZ-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylsulfanyl)ethyl 3-oxobutanoate?
The IUPAC name of 2-(2,2,2-trifluoroethylsulfanyl)ethyl 3-oxobutanoate (CID 54321236) is 2-(2,2,2-trifluoroethylsulfanyl)ethyl 3-oxobutanoate.
What is the SMILES notation for 2-(2,2,2-trifluoroethylsulfanyl)ethyl 3-oxobutanoate?
The canonical SMILES for 2-(2,2,2-trifluoroethylsulfanyl)ethyl 3-oxobutanoate is CC(=O)CC(=O)OCCSCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethylsulfanyl)ethyl 3-oxobutanoate?
The InChIKey is SRUYWFIQKHGUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3S/c1-6(12)4-7(13)14-2-3-15-5-8(9,10)11/h2-5H2,1H3.
What are the key properties of 2-(2,2,2-trifluoroethylsulfanyl)ethyl 3-oxobutanoate?
2-(2,2,2-trifluoroethylsulfanyl)ethyl 3-oxobutanoate has a molecular weight of 244.23 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylsulfanyl)ethyl 3-oxobutanoate is sourced from PubChem (CID 54321236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).