3-fluoro-4-(pyrazin-2-ylsulfanylmethyl)benzoic acid

C12H9FN2O2S — CID 55249095

IUPAC3-fluoro-4-(pyrazin-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2cnccn2)c(F)c1
InChIInChI=1S/C12H9FN2O2S/c13-10-5-8(12(16)17)1-2-9(10)7-18-11-6-14-3-4-15-11/h1-6H,7H2,(H,16,17)
InChIKeyJOUCLFJDROJUJE-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.61
Rot. Bonds4

About 3-fluoro-4-(pyrazin-2-ylsulfanylmethyl)benzoic acid

3-fluoro-4-(pyrazin-2-ylsulfanylmethyl)benzoic acid (PubChem CID 55249095) has the molecular formula C12H9FN2O2S and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-fluoro-4-(pyrazin-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(pyrazin-2-ylsulfanylmethyl)benzoic acid
PubChem CID55249095
Molecular FormulaC12H9FN2O2S
Molecular Weight264.28 g/mol
Exact Mass264.04
IUPAC Name3-fluoro-4-(pyrazin-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2cnccn2)c(F)c1
InChIInChI=1S/C12H9FN2O2S/c13-10-5-8(12(16)17)1-2-9(10)7-18-11-6-14-3-4-15-11/h1-6H,7H2,(H,16,17)
InChIKeyJOUCLFJDROJUJE-UHFFFAOYSA-N
XLogP2.61
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(pyrazin-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(pyrazin-2-ylsulfanylmethyl)benzoic acid (CID 55249095) is 3-fluoro-4-(pyrazin-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(pyrazin-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(pyrazin-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(CSc2cnccn2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(pyrazin-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is JOUCLFJDROJUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2S/c13-10-5-8(12(16)17)1-2-9(10)7-18-11-6-14-3-4-15-11/h1-6H,7H2,(H,16,17).
What are the key properties of 3-fluoro-4-(pyrazin-2-ylsulfanylmethyl)benzoic acid?
3-fluoro-4-(pyrazin-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(pyrazin-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 55249095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).