5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile

C14H14N2O2S — CID 171944124

IUPAC5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(=O)C2CC3CCC(C2)S3=O)cn1
InChIInChI=1S/C14H14N2O2S/c15-7-11-2-1-9(8-16-11)14(17)10-5-12-3-4-13(6-10)19(12)18/h1-2,8,10,12-13H,3-6H2
InChIKeyKKWUENQXOPTOJY-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.83
Rot. Bonds2

About 5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile

5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile (PubChem CID 171944124) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is 5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile
PubChem CID171944124
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Name5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(=O)C2CC3CCC(C2)S3=O)cn1
InChIInChI=1S/C14H14N2O2S/c15-7-11-2-1-9(8-16-11)14(17)10-5-12-3-4-13(6-10)19(12)18/h1-2,8,10,12-13H,3-6H2
InChIKeyKKWUENQXOPTOJY-UHFFFAOYSA-N
XLogP1.83
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171946940
5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile
CID 171958319
2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171939780
5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile
CID 171944128
1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171945668
(5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950411
[4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949151
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone
CID 171943287
(3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950874
[4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947685
benzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944140
(6-chloro-3-pyridinyl)-cyclopropylmethanone
CID 11550101

Frequently Asked Questions

What is the IUPAC name of 5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile?
The IUPAC name of 5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile (CID 171944124) is 5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile is N#Cc1ccc(C(=O)C2CC3CCC(C2)S3=O)cn1.
What is the InChIKey of 5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile?
The InChIKey is KKWUENQXOPTOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c15-7-11-2-1-9(8-16-11)14(17)10-5-12-3-4-13(6-10)19(12)18/h1-2,8,10,12-13H,3-6H2.
What are the key properties of 5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile?
5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile has a molecular weight of 274.34 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile is sourced from PubChem (CID 171944124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).