2,2-difluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid

C7H6F2N2O2S — CID 81217958

IUPAC2,2-difluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid
SMILESCc1cnc(SC(F)(F)C(=O)O)nc1
InChIInChI=1S/C7H6F2N2O2S/c1-4-2-10-6(11-3-4)14-7(8,9)5(12)13/h2-3H,1H3,(H,12,13)
InChIKeyHSNZGXLGOVPVEN-UHFFFAOYSA-N
MW220.20 g/mol
LogP1.55
Rot. Bonds3

About 2,2-difluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid

2,2-difluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid (PubChem CID 81217958) has the molecular formula C7H6F2N2O2S and a molecular weight of 220.20 g/mol. Its IUPAC name is 2,2-difluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid
PubChem CID81217958
Molecular FormulaC7H6F2N2O2S
Molecular Weight220.20 g/mol
Exact Mass220.01
IUPAC Name2,2-difluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid
SMILESCc1cnc(SC(F)(F)C(=O)O)nc1
InChIInChI=1S/C7H6F2N2O2S/c1-4-2-10-6(11-3-4)14-7(8,9)5(12)13/h2-3H,1H3,(H,12,13)
InChIKeyHSNZGXLGOVPVEN-UHFFFAOYSA-N
XLogP1.55
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid?
The IUPAC name of 2,2-difluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid (CID 81217958) is 2,2-difluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2,2-difluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2,2-difluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid is Cc1cnc(SC(F)(F)C(=O)O)nc1.
What is the InChIKey of 2,2-difluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid?
The InChIKey is HSNZGXLGOVPVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2N2O2S/c1-4-2-10-6(11-3-4)14-7(8,9)5(12)13/h2-3H,1H3,(H,12,13).
What are the key properties of 2,2-difluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid?
2,2-difluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid has a molecular weight of 220.20 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 81217958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).