3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile

C16H16FNOS — CID 171946674

IUPAC3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
SMILESN#Cc1cc(F)cc(C(=O)C2CC3CCCC(C2)S3)c1
InChIInChI=1S/C16H16FNOS/c17-13-5-10(9-18)4-11(6-13)16(19)12-7-14-2-1-3-15(8-12)20-14/h4-6,12,14-15H,1-3,7-8H2
InChIKeyZEUAUHOBSDERMV-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.94
Rot. Bonds2

About 3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile

3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile (PubChem CID 171946674) has the molecular formula C16H16FNOS and a molecular weight of 289.37 g/mol. Its IUPAC name is 3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
PubChem CID171946674
Molecular FormulaC16H16FNOS
Molecular Weight289.37 g/mol
Exact Mass289.09
IUPAC Name3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
SMILESN#Cc1cc(F)cc(C(=O)C2CC3CCCC(C2)S3)c1
InChIInChI=1S/C16H16FNOS/c17-13-5-10(9-18)4-11(6-13)16(19)12-7-14-2-1-3-15(8-12)20-14/h4-6,12,14-15H,1-3,7-8H2
InChIKeyZEUAUHOBSDERMV-UHFFFAOYSA-N
XLogP3.94
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
The IUPAC name of 3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile (CID 171946674) is 3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile is N#Cc1cc(F)cc(C(=O)C2CC3CCCC(C2)S3)c1.
What is the InChIKey of 3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
The InChIKey is ZEUAUHOBSDERMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c17-13-5-10(9-18)4-11(6-13)16(19)12-7-14-2-1-3-15(8-12)20-14/h4-6,12,14-15H,1-3,7-8H2.
What are the key properties of 3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile has a molecular weight of 289.37 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile is sourced from PubChem (CID 171946674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).