3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]-2-methylpropanoic acid

C8H13F3N2O4S — CID 84814818

IUPAC3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]-2-methylpropanoic acid
SMILESCC(CN1CCN(CC(F)(F)F)S1(=O)=O)C(=O)O
InChIInChI=1S/C8H13F3N2O4S/c1-6(7(14)15)4-12-2-3-13(18(12,16)17)5-8(9,10)11/h6H,2-5H2,1H3,(H,14,15)
InChIKeyVWQUXBLULFFRAY-UHFFFAOYSA-N
MW290.26 g/mol
LogP0.13
Rot. Bonds4

About 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]-2-methylpropanoic acid

3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]-2-methylpropanoic acid (PubChem CID 84814818) has the molecular formula C8H13F3N2O4S and a molecular weight of 290.26 g/mol. Its IUPAC name is 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]-2-methylpropanoic acid
PubChem CID84814818
Molecular FormulaC8H13F3N2O4S
Molecular Weight290.26 g/mol
Exact Mass290.05
IUPAC Name3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]-2-methylpropanoic acid
SMILESCC(CN1CCN(CC(F)(F)F)S1(=O)=O)C(=O)O
InChIInChI=1S/C8H13F3N2O4S/c1-6(7(14)15)4-12-2-3-13(18(12,16)17)5-8(9,10)11/h6H,2-5H2,1H3,(H,14,15)
InChIKeyVWQUXBLULFFRAY-UHFFFAOYSA-N
XLogP0.13
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]-2-methylpropanoic acid (CID 84814818) is 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]-2-methylpropanoic acid is CC(CN1CCN(CC(F)(F)F)S1(=O)=O)C(=O)O.
What is the InChIKey of 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]-2-methylpropanoic acid?
The InChIKey is VWQUXBLULFFRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O4S/c1-6(7(14)15)4-12-2-3-13(18(12,16)17)5-8(9,10)11/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]-2-methylpropanoic acid?
3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]-2-methylpropanoic acid has a molecular weight of 290.26 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 84814818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).