6-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pyridine-3-carbonitrile

C14H16N2O2S — CID 171958154

IUPAC6-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C2(O)CC3CCCC(C2)S3=O)nc1
InChIInChI=1S/C14H16N2O2S/c15-8-10-4-5-13(16-9-10)14(17)6-11-2-1-3-12(7-14)19(11)18/h4-5,9,11-12,17H,1-3,6-7H2
InChIKeyLSOCMYFSRUTAGW-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.60
Rot. Bonds1

About 6-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pyridine-3-carbonitrile

6-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pyridine-3-carbonitrile (PubChem CID 171958154) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 6-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pyridine-3-carbonitrile
PubChem CID171958154
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name6-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C2(O)CC3CCCC(C2)S3=O)nc1
InChIInChI=1S/C14H16N2O2S/c15-8-10-4-5-13(16-9-10)14(17)6-11-2-1-3-12(7-14)19(11)18/h4-5,9,11-12,17H,1-3,6-7H2
InChIKeyLSOCMYFSRUTAGW-UHFFFAOYSA-N
XLogP1.60
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-fluoro-2-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171964652
9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171956202
5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile
CID 171958319
4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 171956743
9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171951990
9H-fluoren-9-ylmethyl 7-(5-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958159
1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile
CID 171962731
3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171964587
3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171956128
3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963525
1-(5-cyano-2-pyridinyl)-3-cyclohexylurea
CID 55063233
3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171959886

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pyridine-3-carbonitrile?
The IUPAC name of 6-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pyridine-3-carbonitrile (CID 171958154) is 6-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pyridine-3-carbonitrile is N#Cc1ccc(C2(O)CC3CCCC(C2)S3=O)nc1.
What is the InChIKey of 6-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pyridine-3-carbonitrile?
The InChIKey is LSOCMYFSRUTAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c15-8-10-4-5-13(16-9-10)14(17)6-11-2-1-3-12(7-14)19(11)18/h4-5,9,11-12,17H,1-3,6-7H2.
What are the key properties of 6-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pyridine-3-carbonitrile?
6-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pyridine-3-carbonitrile has a molecular weight of 276.36 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 171958154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).