4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile

C16H16F3NO2S — CID 171956743

IUPAC4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2(O)CC3CCCC(C2)S3=O)cc1C(F)(F)F
InChIInChI=1S/C16H16F3NO2S/c17-16(18,19)14-6-11(5-4-10(14)9-20)15(21)7-12-2-1-3-13(8-15)23(12)22/h4-6,12-13,21H,1-3,7-8H2
InChIKeyKWJQRKWLLZWTLQ-UHFFFAOYSA-N
MW343.37 g/mol
LogP3.23
Rot. Bonds1

About 4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile

4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 171956743) has the molecular formula C16H16F3NO2S and a molecular weight of 343.37 g/mol. Its IUPAC name is 4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID171956743
Molecular FormulaC16H16F3NO2S
Molecular Weight343.37 g/mol
Exact Mass343.09
IUPAC Name4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2(O)CC3CCCC(C2)S3=O)cc1C(F)(F)F
InChIInChI=1S/C16H16F3NO2S/c17-16(18,19)14-6-11(5-4-10(14)9-20)15(21)7-12-2-1-3-13(8-15)23(12)22/h4-6,12-13,21H,1-3,7-8H2
InChIKeyKWJQRKWLLZWTLQ-UHFFFAOYSA-N
XLogP3.23
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 171956735
9-oxo-3-[4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171955758
3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171965002
3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171964045
3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171959886
4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile
CID 171956747
5-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)pyridine-2-carbonitrile
CID 171958319
3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171956128
4-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472
4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
CID 127048377
3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171961576
2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171960877

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile (CID 171956743) is 4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C2(O)CC3CCCC(C2)S3=O)cc1C(F)(F)F.
What is the InChIKey of 4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is KWJQRKWLLZWTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2S/c17-16(18,19)14-6-11(5-4-10(14)9-20)15(21)7-12-2-1-3-13(8-15)23(12)22/h4-6,12-13,21H,1-3,7-8H2.
What are the key properties of 4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile?
4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 343.37 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171956743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).