2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid

C6H7FN2O2S — CID 79357153

IUPAC2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid
SMILESCn1cc(SC(F)C(=O)O)cn1
InChIInChI=1S/C6H7FN2O2S/c1-9-3-4(2-8-9)12-5(7)6(10)11/h2-3,5H,1H3,(H,10,11)
InChIKeyOOOAHOPVZALRFR-UHFFFAOYSA-N
MW190.20 g/mol
LogP0.89
Rot. Bonds3

About 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid

2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid (PubChem CID 79357153) has the molecular formula C6H7FN2O2S and a molecular weight of 190.20 g/mol. Its IUPAC name is 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid
PubChem CID79357153
Molecular FormulaC6H7FN2O2S
Molecular Weight190.20 g/mol
Exact Mass190.02
IUPAC Name2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid
SMILESCn1cc(SC(F)C(=O)O)cn1
InChIInChI=1S/C6H7FN2O2S/c1-9-3-4(2-8-9)12-5(7)6(10)11/h2-3,5H,1H3,(H,10,11)
InChIKeyOOOAHOPVZALRFR-UHFFFAOYSA-N
XLogP0.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid?
The IUPAC name of 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid (CID 79357153) is 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid is Cn1cc(SC(F)C(=O)O)cn1.
What is the InChIKey of 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid?
The InChIKey is OOOAHOPVZALRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FN2O2S/c1-9-3-4(2-8-9)12-5(7)6(10)11/h2-3,5H,1H3,(H,10,11).
What are the key properties of 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid?
2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid has a molecular weight of 190.20 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid is sourced from PubChem (CID 79357153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).