2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid

C8H10F3NO5S — CID 79875098

IUPAC2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C(=O)O)(N1C(=O)C(C)(C)S1(=O)=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO5S/c1-6(2)4(13)12(18(6,16)17)7(3,5(14)15)8(9,10)11/h1-3H3,(H,14,15)
InChIKeyPPJNVTIHKZEGMU-UHFFFAOYSA-N
MW289.23 g/mol
LogP0.34
Rot. Bonds2

About 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79875098) has the molecular formula C8H10F3NO5S and a molecular weight of 289.23 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79875098
Molecular FormulaC8H10F3NO5S
Molecular Weight289.23 g/mol
Exact Mass289.02
IUPAC Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C(=O)O)(N1C(=O)C(C)(C)S1(=O)=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO5S/c1-6(2)4(13)12(18(6,16)17)7(3,5(14)15)8(9,10)11/h1-3H3,(H,14,15)
InChIKeyPPJNVTIHKZEGMU-UHFFFAOYSA-N
XLogP0.34
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79875098) is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid is CC(C(=O)O)(N1C(=O)C(C)(C)S1(=O)=O)C(F)(F)F.
What is the InChIKey of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is PPJNVTIHKZEGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO5S/c1-6(2)4(13)12(18(6,16)17)7(3,5(14)15)8(9,10)11/h1-3H3,(H,14,15).
What are the key properties of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 289.23 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79875098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).