3-hydroxy-5-(1-phenylethylsulfanyl)-1H-pyridin-2-one

C13H13NO2S — CID 71187151

IUPAC3-hydroxy-5-(1-phenylethylsulfanyl)-1H-pyridin-2-one
SMILESCC(Sc1c[nH]c(=O)c(O)c1)c1ccccc1
InChIInChI=1S/C13H13NO2S/c1-9(10-5-3-2-4-6-10)17-11-7-12(15)13(16)14-8-11/h2-9,15H,1H3,(H,14,16)
InChIKeyHBUCBADQRTWJBH-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.93
Rot. Bonds3

About 3-hydroxy-5-(1-phenylethylsulfanyl)-1H-pyridin-2-one

3-hydroxy-5-(1-phenylethylsulfanyl)-1H-pyridin-2-one (PubChem CID 71187151) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-hydroxy-5-(1-phenylethylsulfanyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-hydroxy-5-(1-phenylethylsulfanyl)-1H-pyridin-2-one
PubChem CID71187151
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name3-hydroxy-5-(1-phenylethylsulfanyl)-1H-pyridin-2-one
SMILESCC(Sc1c[nH]c(=O)c(O)c1)c1ccccc1
InChIInChI=1S/C13H13NO2S/c1-9(10-5-3-2-4-6-10)17-11-7-12(15)13(16)14-8-11/h2-9,15H,1H3,(H,14,16)
InChIKeyHBUCBADQRTWJBH-UHFFFAOYSA-N
XLogP2.93
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(1-phenylethylsulfanyl)-1H-pyridin-2-one?
The IUPAC name of 3-hydroxy-5-(1-phenylethylsulfanyl)-1H-pyridin-2-one (CID 71187151) is 3-hydroxy-5-(1-phenylethylsulfanyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-hydroxy-5-(1-phenylethylsulfanyl)-1H-pyridin-2-one?
The canonical SMILES for 3-hydroxy-5-(1-phenylethylsulfanyl)-1H-pyridin-2-one is CC(Sc1c[nH]c(=O)c(O)c1)c1ccccc1.
What is the InChIKey of 3-hydroxy-5-(1-phenylethylsulfanyl)-1H-pyridin-2-one?
The InChIKey is HBUCBADQRTWJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9(10-5-3-2-4-6-10)17-11-7-12(15)13(16)14-8-11/h2-9,15H,1H3,(H,14,16).
What are the key properties of 3-hydroxy-5-(1-phenylethylsulfanyl)-1H-pyridin-2-one?
3-hydroxy-5-(1-phenylethylsulfanyl)-1H-pyridin-2-one has a molecular weight of 247.32 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(1-phenylethylsulfanyl)-1H-pyridin-2-one is sourced from PubChem (CID 71187151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).