2-(3-aminopyrazin-2-yl)sulfanyl-2,2-difluoroacetic acid

C6H5F2N3O2S — CID 106678061

IUPAC2-(3-aminopyrazin-2-yl)sulfanyl-2,2-difluoroacetic acid
SMILESNc1nccnc1SC(F)(F)C(=O)O
InChIInChI=1S/C6H5F2N3O2S/c7-6(8,5(12)13)14-4-3(9)10-1-2-11-4/h1-2H,(H2,9,10)(H,12,13)
InChIKeyKRQIFYKRXJXISA-UHFFFAOYSA-N
MW221.19 g/mol
LogP0.83
Rot. Bonds3

About 2-(3-aminopyrazin-2-yl)sulfanyl-2,2-difluoroacetic acid

2-(3-aminopyrazin-2-yl)sulfanyl-2,2-difluoroacetic acid (PubChem CID 106678061) has the molecular formula C6H5F2N3O2S and a molecular weight of 221.19 g/mol. Its IUPAC name is 2-(3-aminopyrazin-2-yl)sulfanyl-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(3-aminopyrazin-2-yl)sulfanyl-2,2-difluoroacetic acid
PubChem CID106678061
Molecular FormulaC6H5F2N3O2S
Molecular Weight221.19 g/mol
Exact Mass221.01
IUPAC Name2-(3-aminopyrazin-2-yl)sulfanyl-2,2-difluoroacetic acid
SMILESNc1nccnc1SC(F)(F)C(=O)O
InChIInChI=1S/C6H5F2N3O2S/c7-6(8,5(12)13)14-4-3(9)10-1-2-11-4/h1-2H,(H2,9,10)(H,12,13)
InChIKeyKRQIFYKRXJXISA-UHFFFAOYSA-N
XLogP0.83
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopyrazin-2-yl)sulfanyl-2,2-difluoroacetic acid?
The IUPAC name of 2-(3-aminopyrazin-2-yl)sulfanyl-2,2-difluoroacetic acid (CID 106678061) is 2-(3-aminopyrazin-2-yl)sulfanyl-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(3-aminopyrazin-2-yl)sulfanyl-2,2-difluoroacetic acid?
The canonical SMILES for 2-(3-aminopyrazin-2-yl)sulfanyl-2,2-difluoroacetic acid is Nc1nccnc1SC(F)(F)C(=O)O.
What is the InChIKey of 2-(3-aminopyrazin-2-yl)sulfanyl-2,2-difluoroacetic acid?
The InChIKey is KRQIFYKRXJXISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2N3O2S/c7-6(8,5(12)13)14-4-3(9)10-1-2-11-4/h1-2H,(H2,9,10)(H,12,13).
What are the key properties of 2-(3-aminopyrazin-2-yl)sulfanyl-2,2-difluoroacetic acid?
2-(3-aminopyrazin-2-yl)sulfanyl-2,2-difluoroacetic acid has a molecular weight of 221.19 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopyrazin-2-yl)sulfanyl-2,2-difluoroacetic acid is sourced from PubChem (CID 106678061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).