4,4,4-trifluoro-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid

C11H13F3N2O2S — CID 65041183

IUPAC4,4,4-trifluoro-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid
SMILESCc1nc(SC(CC(=O)O)C(F)(F)F)nc(C)c1C
InChIInChI=1S/C11H13F3N2O2S/c1-5-6(2)15-10(16-7(5)3)19-8(4-9(17)18)11(12,13)14/h8H,4H2,1-3H3,(H,17,18)
InChIKeyYXHJXGFZIPJGBL-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.90
Rot. Bonds4

About 4,4,4-trifluoro-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid

4,4,4-trifluoro-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid (PubChem CID 65041183) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid
PubChem CID65041183
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Name4,4,4-trifluoro-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid
SMILESCc1nc(SC(CC(=O)O)C(F)(F)F)nc(C)c1C
InChIInChI=1S/C11H13F3N2O2S/c1-5-6(2)15-10(16-7(5)3)19-8(4-9(17)18)11(12,13)14/h8H,4H2,1-3H3,(H,17,18)
InChIKeyYXHJXGFZIPJGBL-UHFFFAOYSA-N
XLogP2.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid (CID 65041183) is 4,4,4-trifluoro-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid is Cc1nc(SC(CC(=O)O)C(F)(F)F)nc(C)c1C.
What is the InChIKey of 4,4,4-trifluoro-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid?
The InChIKey is YXHJXGFZIPJGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c1-5-6(2)15-10(16-7(5)3)19-8(4-9(17)18)11(12,13)14/h8H,4H2,1-3H3,(H,17,18).
What are the key properties of 4,4,4-trifluoro-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid?
4,4,4-trifluoro-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid has a molecular weight of 294.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 65041183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).