ethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate

C9H11FN2O2S — CID 79357158

IUPACethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)C(F)Sc1nccc(C)n1
InChIInChI=1S/C9H11FN2O2S/c1-3-14-8(13)7(10)15-9-11-5-4-6(2)12-9/h4-5,7H,3H2,1-2H3
InChIKeyFKHJEYNEPJTWCS-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.74
Rot. Bonds4

About ethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate

ethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate (PubChem CID 79357158) has the molecular formula C9H11FN2O2S and a molecular weight of 230.26 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate
PubChem CID79357158
Molecular FormulaC9H11FN2O2S
Molecular Weight230.26 g/mol
Exact Mass230.05
IUPAC Nameethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)C(F)Sc1nccc(C)n1
InChIInChI=1S/C9H11FN2O2S/c1-3-14-8(13)7(10)15-9-11-5-4-6(2)12-9/h4-5,7H,3H2,1-2H3
InChIKeyFKHJEYNEPJTWCS-UHFFFAOYSA-N
XLogP1.74
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate (CID 79357158) is ethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate is CCOC(=O)C(F)Sc1nccc(C)n1.
What is the InChIKey of ethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is FKHJEYNEPJTWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2S/c1-3-14-8(13)7(10)15-9-11-5-4-6(2)12-9/h4-5,7H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate?
ethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 230.26 g/mol, XLogP of 1.74, 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-(4-methylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 79357158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).