4-(9-thioniabicyclo[3.3.1]nonan-9-yl)benzonitrile

C15H18NS+ — CID 163920716

IUPAC4-(9-thioniabicyclo[3.3.1]nonan-9-yl)benzonitrile
SMILESN#Cc1ccc([S+]2C3CCCC2CCC3)cc1
InChIInChI=1S/C15H18NS/c16-11-12-7-9-15(10-8-12)17-13-3-1-4-14(17)6-2-5-13/h7-10,13-14H,1-6H2/q+1
InChIKeyRAEJRMAWINPRGK-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.64
Rot. Bonds1

About 4-(9-thioniabicyclo[3.3.1]nonan-9-yl)benzonitrile

4-(9-thioniabicyclo[3.3.1]nonan-9-yl)benzonitrile (PubChem CID 163920716) has the molecular formula C15H18NS+ and a molecular weight of 244.38 g/mol. Its IUPAC name is 4-(9-thioniabicyclo[3.3.1]nonan-9-yl)benzonitrile.

Molecular Properties

Compound Name4-(9-thioniabicyclo[3.3.1]nonan-9-yl)benzonitrile
PubChem CID163920716
Molecular FormulaC15H18NS+
Molecular Weight244.38 g/mol
Exact Mass244.12
IUPAC Name4-(9-thioniabicyclo[3.3.1]nonan-9-yl)benzonitrile
SMILESN#Cc1ccc([S+]2C3CCCC2CCC3)cc1
InChIInChI=1S/C15H18NS/c16-11-12-7-9-15(10-8-12)17-13-3-1-4-14(17)6-2-5-13/h7-10,13-14H,1-6H2/q+1
InChIKeyRAEJRMAWINPRGK-UHFFFAOYSA-N
XLogP3.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

azane;benzene-1,4-dicarbonitrile
CID 174336566
9-(4-butoxyphenyl)-9-thioniabicyclo[3.3.1]nonane
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4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile
CID 124606731
4-(2-aminocyclopentyl)benzonitrile
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4-[2-[(1R,3R)-3-[2-(4-cyanophenyl)ethyl]cyclohexyl]ethyl]benzonitrile
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CID 144616073
4-dicyclohexylphosphanylbenzonitrile
CID 101195782
4-[4-(2-aminocyclopentyl)phenyl]benzonitrile
CID 69112962
4-cyano-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115650712
4-cyano-N-cyclobutylbenzenesulfonamide
CID 25047960
4-(2-cyclopentylpyrrolidin-1-yl)benzonitrile
CID 61064051
4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-(9-thioniabicyclo[3.3.1]nonan-9-yl)benzonitrile?
The IUPAC name of 4-(9-thioniabicyclo[3.3.1]nonan-9-yl)benzonitrile (CID 163920716) is 4-(9-thioniabicyclo[3.3.1]nonan-9-yl)benzonitrile.
What is the SMILES notation for 4-(9-thioniabicyclo[3.3.1]nonan-9-yl)benzonitrile?
The canonical SMILES for 4-(9-thioniabicyclo[3.3.1]nonan-9-yl)benzonitrile is N#Cc1ccc([S+]2C3CCCC2CCC3)cc1.
What is the InChIKey of 4-(9-thioniabicyclo[3.3.1]nonan-9-yl)benzonitrile?
The InChIKey is RAEJRMAWINPRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NS/c16-11-12-7-9-15(10-8-12)17-13-3-1-4-14(17)6-2-5-13/h7-10,13-14H,1-6H2/q+1.
What are the key properties of 4-(9-thioniabicyclo[3.3.1]nonan-9-yl)benzonitrile?
4-(9-thioniabicyclo[3.3.1]nonan-9-yl)benzonitrile has a molecular weight of 244.38 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-thioniabicyclo[3.3.1]nonan-9-yl)benzonitrile is sourced from PubChem (CID 163920716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).