3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile

C17H19NOS — CID 171946449

IUPAC3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile
SMILESN#Cc1cccc(CC(=O)C2CC3CCCC(C2)S3)c1
InChIInChI=1S/C17H19NOS/c18-11-13-4-1-3-12(7-13)8-17(19)14-9-15-5-2-6-16(10-14)20-15/h1,3-4,7,14-16H,2,5-6,8-10H2
InChIKeyPLZBWLFKXLNFDQ-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.73
Rot. Bonds3

About 3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile

3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile (PubChem CID 171946449) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile
PubChem CID171946449
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile
SMILESN#Cc1cccc(CC(=O)C2CC3CCCC(C2)S3)c1
InChIInChI=1S/C17H19NOS/c18-11-13-4-1-3-12(7-13)8-17(19)14-9-15-5-2-6-16(10-14)20-15/h1,3-4,7,14-16H,2,5-6,8-10H2
InChIKeyPLZBWLFKXLNFDQ-UHFFFAOYSA-N
XLogP3.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile
CID 171946443
9H-fluoren-9-ylmethyl 3-[2-(3-cyanophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946447
2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171949725
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90165642
3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946674
1-cyclobutyl-2-(3-fluorophenyl)ethanone
CID 61078433
3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946524
5-(3-cyanophenyl)-2,2-dicyclopropyl-4-oxopentanoic acid
CID 148559549
2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171940849
(3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171944460
2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946549

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile?
The IUPAC name of 3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile (CID 171946449) is 3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile.
What is the SMILES notation for 3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile?
The canonical SMILES for 3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile is N#Cc1cccc(CC(=O)C2CC3CCCC(C2)S3)c1.
What is the InChIKey of 3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile?
The InChIKey is PLZBWLFKXLNFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c18-11-13-4-1-3-12(7-13)8-17(19)14-9-15-5-2-6-16(10-14)20-15/h1,3-4,7,14-16H,2,5-6,8-10H2.
What are the key properties of 3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile?
3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile has a molecular weight of 285.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile is sourced from PubChem (CID 171946449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).