5-fluoro-2-(pyrazin-2-ylsulfanylmethyl)benzoic acid

C12H9FN2O2S — CID 63381679

IUPAC5-fluoro-2-(pyrazin-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1cc(F)ccc1CSc1cnccn1
InChIInChI=1S/C12H9FN2O2S/c13-9-2-1-8(10(5-9)12(16)17)7-18-11-6-14-3-4-15-11/h1-6H,7H2,(H,16,17)
InChIKeyHUNNKDVEMBFLKO-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.61
Rot. Bonds4

About 5-fluoro-2-(pyrazin-2-ylsulfanylmethyl)benzoic acid

5-fluoro-2-(pyrazin-2-ylsulfanylmethyl)benzoic acid (PubChem CID 63381679) has the molecular formula C12H9FN2O2S and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-fluoro-2-(pyrazin-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(pyrazin-2-ylsulfanylmethyl)benzoic acid
PubChem CID63381679
Molecular FormulaC12H9FN2O2S
Molecular Weight264.28 g/mol
Exact Mass264.04
IUPAC Name5-fluoro-2-(pyrazin-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1cc(F)ccc1CSc1cnccn1
InChIInChI=1S/C12H9FN2O2S/c13-9-2-1-8(10(5-9)12(16)17)7-18-11-6-14-3-4-15-11/h1-6H,7H2,(H,16,17)
InChIKeyHUNNKDVEMBFLKO-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 5-fluoro-2-(pyrazin-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 5-fluoro-2-(pyrazin-2-ylsulfanylmethyl)benzoic acid (CID 63381679) is 5-fluoro-2-(pyrazin-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(pyrazin-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(pyrazin-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1cc(F)ccc1CSc1cnccn1.
What is the InChIKey of 5-fluoro-2-(pyrazin-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is HUNNKDVEMBFLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2S/c13-9-2-1-8(10(5-9)12(16)17)7-18-11-6-14-3-4-15-11/h1-6H,7H2,(H,16,17).
What are the key properties of 5-fluoro-2-(pyrazin-2-ylsulfanylmethyl)benzoic acid?
5-fluoro-2-(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 5-fluoro-2-(pyrazin-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 63381679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).