5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile

C13H14N2O2S — CID 171958319

IUPAC5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(C2(O)CC3CCC(C2)S3=O)cn1
InChIInChI=1S/C13H14N2O2S/c14-7-10-2-1-9(8-15-10)13(16)5-11-3-4-12(6-13)18(11)17/h1-2,8,11-12,16H,3-6H2
InChIKeyAJIROINNXSGORZ-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.21
Rot. Bonds1

About 5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile

5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile (PubChem CID 171958319) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile
PubChem CID171958319
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(C2(O)CC3CCC(C2)S3=O)cn1
InChIInChI=1S/C13H14N2O2S/c14-7-10-2-1-9(8-15-10)13(16)5-11-3-4-12(6-13)18(11)17/h1-2,8,11-12,16H,3-6H2
InChIKeyAJIROINNXSGORZ-UHFFFAOYSA-N
XLogP1.21
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile?
The IUPAC name of 5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile (CID 171958319) is 5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile?
The canonical SMILES for 5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile is N#Cc1ccc(C2(O)CC3CCC(C2)S3=O)cn1.
What is the InChIKey of 5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile?
The InChIKey is AJIROINNXSGORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c14-7-10-2-1-9(8-15-10)13(16)5-11-3-4-12(6-13)18(11)17/h1-2,8,11-12,16H,3-6H2.
What are the key properties of 5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile?
5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile has a molecular weight of 262.33 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 171958319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).