1-[4-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone

C13H12N2O2S — CID 55248324

IUPAC1-[4-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CSc2cnccn2)c1
InChIInChI=1S/C13H12N2O2S/c1-9(16)10-2-3-12(17)11(6-10)8-18-13-7-14-4-5-15-13/h2-7,17H,8H2,1H3
InChIKeyPMBCAPCGLLLCKZ-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.68
Rot. Bonds4

About 1-[4-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone

1-[4-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone (PubChem CID 55248324) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone
PubChem CID55248324
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name1-[4-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CSc2cnccn2)c1
InChIInChI=1S/C13H12N2O2S/c1-9(16)10-2-3-12(17)11(6-10)8-18-13-7-14-4-5-15-13/h2-7,17H,8H2,1H3
InChIKeyPMBCAPCGLLLCKZ-UHFFFAOYSA-N
XLogP2.68
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone?
The IUPAC name of 1-[4-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone (CID 55248324) is 1-[4-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone is CC(=O)c1ccc(O)c(CSc2cnccn2)c1.
What is the InChIKey of 1-[4-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone?
The InChIKey is PMBCAPCGLLLCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9(16)10-2-3-12(17)11(6-10)8-18-13-7-14-4-5-15-13/h2-7,17H,8H2,1H3.
What are the key properties of 1-[4-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone?
1-[4-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone has a molecular weight of 260.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]ethanone is sourced from PubChem (CID 55248324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).