2-(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)sulfanylacetic acid

C7H6ClFN2O2S — CID 142226415

IUPAC2-(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)sulfanylacetic acid
SMILESCc1nc(F)nc(SCC(=O)O)c1Cl
InChIInChI=1S/C7H6ClFN2O2S/c1-3-5(8)6(11-7(9)10-3)14-2-4(12)13/h2H2,1H3,(H,12,13)
InChIKeyGDUQUWCSGAQJJG-UHFFFAOYSA-N
MW236.65 g/mol
LogP1.75
Rot. Bonds3

About 2-(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)sulfanylacetic acid

2-(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)sulfanylacetic acid (PubChem CID 142226415) has the molecular formula C7H6ClFN2O2S and a molecular weight of 236.65 g/mol. Its IUPAC name is 2-(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)sulfanylacetic acid
PubChem CID142226415
Molecular FormulaC7H6ClFN2O2S
Molecular Weight236.65 g/mol
Exact Mass235.98
IUPAC Name2-(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)sulfanylacetic acid
SMILESCc1nc(F)nc(SCC(=O)O)c1Cl
InChIInChI=1S/C7H6ClFN2O2S/c1-3-5(8)6(11-7(9)10-3)14-2-4(12)13/h2H2,1H3,(H,12,13)
InChIKeyGDUQUWCSGAQJJG-UHFFFAOYSA-N
XLogP1.75
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)sulfanylacetic acid (CID 142226415) is 2-(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)sulfanylacetic acid is Cc1nc(F)nc(SCC(=O)O)c1Cl.
What is the InChIKey of 2-(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)sulfanylacetic acid?
The InChIKey is GDUQUWCSGAQJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFN2O2S/c1-3-5(8)6(11-7(9)10-3)14-2-4(12)13/h2H2,1H3,(H,12,13).
What are the key properties of 2-(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)sulfanylacetic acid?
2-(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)sulfanylacetic acid has a molecular weight of 236.65 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 142226415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).