1-[5-fluoro-2-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone

C13H11FN2O2S — CID 63381427

IUPAC1-[5-fluoro-2-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone
SMILESCC(=O)c1cc(F)cc(CSc2cnccn2)c1O
InChIInChI=1S/C13H11FN2O2S/c1-8(17)11-5-10(14)4-9(13(11)18)7-19-12-6-15-2-3-16-12/h2-6,18H,7H2,1H3
InChIKeyCFTXHTAMUVHOMD-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.82
Rot. Bonds4

About 1-[5-fluoro-2-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone

1-[5-fluoro-2-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone (PubChem CID 63381427) has the molecular formula C13H11FN2O2S and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[5-fluoro-2-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-2-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone
PubChem CID63381427
Molecular FormulaC13H11FN2O2S
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Name1-[5-fluoro-2-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone
SMILESCC(=O)c1cc(F)cc(CSc2cnccn2)c1O
InChIInChI=1S/C13H11FN2O2S/c1-8(17)11-5-10(14)4-9(13(11)18)7-19-12-6-15-2-3-16-12/h2-6,18H,7H2,1H3
InChIKeyCFTXHTAMUVHOMD-UHFFFAOYSA-N
XLogP2.82
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone?
The IUPAC name of 1-[5-fluoro-2-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone (CID 63381427) is 1-[5-fluoro-2-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-fluoro-2-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[5-fluoro-2-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone is CC(=O)c1cc(F)cc(CSc2cnccn2)c1O.
What is the InChIKey of 1-[5-fluoro-2-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone?
The InChIKey is CFTXHTAMUVHOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S/c1-8(17)11-5-10(14)4-9(13(11)18)7-19-12-6-15-2-3-16-12/h2-6,18H,7H2,1H3.
What are the key properties of 1-[5-fluoro-2-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone?
1-[5-fluoro-2-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone has a molecular weight of 278.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone is sourced from PubChem (CID 63381427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).