2,2-difluoro-2-pyrimidin-4-ylsulfanylacetic acid

C6H4F2N2O2S — CID 81217865

IUPAC2,2-difluoro-2-pyrimidin-4-ylsulfanylacetic acid
SMILESO=C(O)C(F)(F)Sc1ccncn1
InChIInChI=1S/C6H4F2N2O2S/c7-6(8,5(11)12)13-4-1-2-9-3-10-4/h1-3H,(H,11,12)
InChIKeyPHEJNOWRYXUJQK-UHFFFAOYSA-N
MW206.17 g/mol
LogP1.25
Rot. Bonds3

About 2,2-difluoro-2-pyrimidin-4-ylsulfanylacetic acid

2,2-difluoro-2-pyrimidin-4-ylsulfanylacetic acid (PubChem CID 81217865) has the molecular formula C6H4F2N2O2S and a molecular weight of 206.17 g/mol. Its IUPAC name is 2,2-difluoro-2-pyrimidin-4-ylsulfanylacetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-pyrimidin-4-ylsulfanylacetic acid
PubChem CID81217865
Molecular FormulaC6H4F2N2O2S
Molecular Weight206.17 g/mol
Exact Mass206.00
IUPAC Name2,2-difluoro-2-pyrimidin-4-ylsulfanylacetic acid
SMILESO=C(O)C(F)(F)Sc1ccncn1
InChIInChI=1S/C6H4F2N2O2S/c7-6(8,5(11)12)13-4-1-2-9-3-10-4/h1-3H,(H,11,12)
InChIKeyPHEJNOWRYXUJQK-UHFFFAOYSA-N
XLogP1.25
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2-difluoro-2-pyrimidin-4-ylsulfanylacetic acid 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 2,2-difluoro-2-pyrimidin-4-ylsulfanylacetic acid?
The IUPAC name of 2,2-difluoro-2-pyrimidin-4-ylsulfanylacetic acid (CID 81217865) is 2,2-difluoro-2-pyrimidin-4-ylsulfanylacetic acid.
What is the SMILES notation for 2,2-difluoro-2-pyrimidin-4-ylsulfanylacetic acid?
The canonical SMILES for 2,2-difluoro-2-pyrimidin-4-ylsulfanylacetic acid is O=C(O)C(F)(F)Sc1ccncn1.
What is the InChIKey of 2,2-difluoro-2-pyrimidin-4-ylsulfanylacetic acid?
The InChIKey is PHEJNOWRYXUJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N2O2S/c7-6(8,5(11)12)13-4-1-2-9-3-10-4/h1-3H,(H,11,12).
What are the key properties of 2,2-difluoro-2-pyrimidin-4-ylsulfanylacetic acid?
2,2-difluoro-2-pyrimidin-4-ylsulfanylacetic acid has a molecular weight of 206.17 g/mol, XLogP of 1.25, 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-pyrimidin-4-ylsulfanylacetic acid is sourced from PubChem (CID 81217865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).