3-hydroxy-5-phenyl-2-pyridin-2-ylsulfanylcyclohex-2-en-1-one

C17H15NO2S — CID 118708966

IUPAC3-hydroxy-5-phenyl-2-pyridin-2-ylsulfanylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1ccccn1
InChIInChI=1S/C17H15NO2S/c19-14-10-13(12-6-2-1-3-7-12)11-15(20)17(14)21-16-8-4-5-9-18-16/h1-9,13,19H,10-11H2
InChIKeyCSWAUYZSUCTEIJ-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.09
Rot. Bonds3

About 3-hydroxy-5-phenyl-2-pyridin-2-ylsulfanylcyclohex-2-en-1-one

3-hydroxy-5-phenyl-2-pyridin-2-ylsulfanylcyclohex-2-en-1-one (PubChem CID 118708966) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-hydroxy-5-phenyl-2-pyridin-2-ylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-phenyl-2-pyridin-2-ylsulfanylcyclohex-2-en-1-one
PubChem CID118708966
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name3-hydroxy-5-phenyl-2-pyridin-2-ylsulfanylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1ccccn1
InChIInChI=1S/C17H15NO2S/c19-14-10-13(12-6-2-1-3-7-12)11-15(20)17(14)21-16-8-4-5-9-18-16/h1-9,13,19H,10-11H2
InChIKeyCSWAUYZSUCTEIJ-UHFFFAOYSA-N
XLogP4.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-phenyl-2-pyridin-2-ylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-phenyl-2-pyridin-2-ylsulfanylcyclohex-2-en-1-one (CID 118708966) is 3-hydroxy-5-phenyl-2-pyridin-2-ylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-phenyl-2-pyridin-2-ylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-phenyl-2-pyridin-2-ylsulfanylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccn1.
What is the InChIKey of 3-hydroxy-5-phenyl-2-pyridin-2-ylsulfanylcyclohex-2-en-1-one?
The InChIKey is CSWAUYZSUCTEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c19-14-10-13(12-6-2-1-3-7-12)11-15(20)17(14)21-16-8-4-5-9-18-16/h1-9,13,19H,10-11H2.
What are the key properties of 3-hydroxy-5-phenyl-2-pyridin-2-ylsulfanylcyclohex-2-en-1-one?
3-hydroxy-5-phenyl-2-pyridin-2-ylsulfanylcyclohex-2-en-1-one has a molecular weight of 297.38 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-phenyl-2-pyridin-2-ylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 118708966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).