4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid

C8H9F3N2O2S — CID 63100011

IUPAC4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
SMILESCn1cc(SC(CC(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C8H9F3N2O2S/c1-13-4-5(3-12-13)16-6(2-7(14)15)8(9,10)11/h3-4,6H,2H2,1H3,(H,14,15)
InChIKeyBYGBMDJSCVWICF-UHFFFAOYSA-N
MW254.23 g/mol
LogP1.92
Rot. Bonds4

About 4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid

4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid (PubChem CID 63100011) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
PubChem CID63100011
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
SMILESCn1cc(SC(CC(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C8H9F3N2O2S/c1-13-4-5(3-12-13)16-6(2-7(14)15)8(9,10)11/h3-4,6H,2H2,1H3,(H,14,15)
InChIKeyBYGBMDJSCVWICF-UHFFFAOYSA-N
XLogP1.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 51.92
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-(1-methylpyrazol-4-yl)sulfanylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid (CID 63100011) is 4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid is Cn1cc(SC(CC(=O)O)C(F)(F)F)cn1.
What is the InChIKey of 4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid?
The InChIKey is BYGBMDJSCVWICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-13-4-5(3-12-13)16-6(2-7(14)15)8(9,10)11/h3-4,6H,2H2,1H3,(H,14,15).
What are the key properties of 4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid?
4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid has a molecular weight of 254.23 g/mol, XLogP of 1.92, 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-(1-methylpyrazol-4-yl)sulfanylbutanoic acid is sourced from PubChem (CID 63100011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).