2-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetic acid

C9H11FN2O2S — CID 79357439

IUPAC2-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetic acid
SMILESCc1nc(SC(F)C(=O)O)nc(C)c1C
InChIInChI=1S/C9H11FN2O2S/c1-4-5(2)11-9(12-6(4)3)15-7(10)8(13)14/h7H,1-3H3,(H,13,14)
InChIKeyHZMNVRHDMCUJGO-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.87
Rot. Bonds3

About 2-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetic acid

2-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetic acid (PubChem CID 79357439) has the molecular formula C9H11FN2O2S and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetic acid
PubChem CID79357439
Molecular FormulaC9H11FN2O2S
Molecular Weight230.26 g/mol
Exact Mass230.05
IUPAC Name2-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetic acid
SMILESCc1nc(SC(F)C(=O)O)nc(C)c1C
InChIInChI=1S/C9H11FN2O2S/c1-4-5(2)11-9(12-6(4)3)15-7(10)8(13)14/h7H,1-3H3,(H,13,14)
InChIKeyHZMNVRHDMCUJGO-UHFFFAOYSA-N
XLogP1.87
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetic acid (CID 79357439) is 2-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetic acid is Cc1nc(SC(F)C(=O)O)nc(C)c1C.
What is the InChIKey of 2-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetic acid?
The InChIKey is HZMNVRHDMCUJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2S/c1-4-5(2)11-9(12-6(4)3)15-7(10)8(13)14/h7H,1-3H3,(H,13,14).
What are the key properties of 2-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetic acid?
2-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetic acid has a molecular weight of 230.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 79357439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).