ethyl 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate

C8H11FN2O2S — CID 79357152

IUPACethyl 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate
SMILESCCOC(=O)C(F)Sc1cnn(C)c1
InChIInChI=1S/C8H11FN2O2S/c1-3-13-8(12)7(9)14-6-4-10-11(2)5-6/h4-5,7H,3H2,1-2H3
InChIKeyFKRSFMGXSYHLFO-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.37
Rot. Bonds4

About ethyl 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate

ethyl 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate (PubChem CID 79357152) has the molecular formula C8H11FN2O2S and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate
PubChem CID79357152
Molecular FormulaC8H11FN2O2S
Molecular Weight218.25 g/mol
Exact Mass218.05
IUPAC Nameethyl 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate
SMILESCCOC(=O)C(F)Sc1cnn(C)c1
InChIInChI=1S/C8H11FN2O2S/c1-3-13-8(12)7(9)14-6-4-10-11(2)5-6/h4-5,7H,3H2,1-2H3
InChIKeyFKRSFMGXSYHLFO-UHFFFAOYSA-N
XLogP1.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate?
The IUPAC name of ethyl 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate (CID 79357152) is ethyl 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate is CCOC(=O)C(F)Sc1cnn(C)c1.
What is the InChIKey of ethyl 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate?
The InChIKey is FKRSFMGXSYHLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2S/c1-3-13-8(12)7(9)14-6-4-10-11(2)5-6/h4-5,7H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate?
ethyl 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate has a molecular weight of 218.25 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate is sourced from PubChem (CID 79357152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).