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

C14H13NO2S — CID 43788700

IUPAC1-[4-hydroxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CSc2ccccn2)c1
InChIInChI=1S/C14H13NO2S/c1-10(16)11-5-6-13(17)12(8-11)9-18-14-4-2-3-7-15-14/h2-8,17H,9H2,1H3
InChIKeyPMOHIOLBFDHZBV-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.28
Rot. Bonds4

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

1-[4-hydroxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone (PubChem CID 43788700) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone
PubChem CID43788700
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name1-[4-hydroxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CSc2ccccn2)c1
InChIInChI=1S/C14H13NO2S/c1-10(16)11-5-6-13(17)12(8-11)9-18-14-4-2-3-7-15-14/h2-8,17H,9H2,1H3
InChIKeyPMOHIOLBFDHZBV-UHFFFAOYSA-N
XLogP3.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone?
The IUPAC name of 1-[4-hydroxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone (CID 43788700) is 1-[4-hydroxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-hydroxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone is CC(=O)c1ccc(O)c(CSc2ccccn2)c1.
What is the InChIKey of 1-[4-hydroxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone?
The InChIKey is PMOHIOLBFDHZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-10(16)11-5-6-13(17)12(8-11)9-18-14-4-2-3-7-15-14/h2-8,17H,9H2,1H3.
What are the key properties of 1-[4-hydroxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone?
1-[4-hydroxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone has a molecular weight of 259.33 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone is sourced from PubChem (CID 43788700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).