sulfanylmethyl 2,2,4-trifluoro-3-oxobutanoate

C5H5F3O3S — CID 139838427

IUPACsulfanylmethyl 2,2,4-trifluoro-3-oxobutanoate
SMILESO=C(CF)C(F)(F)C(=O)OCS
InChIInChI=1S/C5H5F3O3S/c6-1-3(9)5(7,8)4(10)11-2-12/h12H,1-2H2
InChIKeyUIFHSDDTRLUOMP-UHFFFAOYSA-N
MW202.15 g/mol
LogP0.59
Rot. Bonds4

About sulfanylmethyl 2,2,4-trifluoro-3-oxobutanoate

sulfanylmethyl 2,2,4-trifluoro-3-oxobutanoate (PubChem CID 139838427) has the molecular formula C5H5F3O3S and a molecular weight of 202.15 g/mol. Its IUPAC name is sulfanylmethyl 2,2,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Namesulfanylmethyl 2,2,4-trifluoro-3-oxobutanoate
PubChem CID139838427
Molecular FormulaC5H5F3O3S
Molecular Weight202.15 g/mol
Exact Mass201.99
IUPAC Namesulfanylmethyl 2,2,4-trifluoro-3-oxobutanoate
SMILESO=C(CF)C(F)(F)C(=O)OCS
InChIInChI=1S/C5H5F3O3S/c6-1-3(9)5(7,8)4(10)11-2-12/h12H,1-2H2
InChIKeyUIFHSDDTRLUOMP-UHFFFAOYSA-N
XLogP0.59
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.15
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfanylmethyl 2,2,4-trifluoro-3-oxobutanoate?
The IUPAC name of sulfanylmethyl 2,2,4-trifluoro-3-oxobutanoate (CID 139838427) is sulfanylmethyl 2,2,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for sulfanylmethyl 2,2,4-trifluoro-3-oxobutanoate?
The canonical SMILES for sulfanylmethyl 2,2,4-trifluoro-3-oxobutanoate is O=C(CF)C(F)(F)C(=O)OCS.
What is the InChIKey of sulfanylmethyl 2,2,4-trifluoro-3-oxobutanoate?
The InChIKey is UIFHSDDTRLUOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O3S/c6-1-3(9)5(7,8)4(10)11-2-12/h12H,1-2H2.
What are the key properties of sulfanylmethyl 2,2,4-trifluoro-3-oxobutanoate?
sulfanylmethyl 2,2,4-trifluoro-3-oxobutanoate has a molecular weight of 202.15 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanylmethyl 2,2,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 139838427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).