4-[(1-oxo-1-benzothiophen-3-yl)oxy]benzonitrile

C15H9NO2S — CID 15959590

IUPAC4-[(1-oxo-1-benzothiophen-3-yl)oxy]benzonitrile
SMILESN#Cc1ccc(OC2=CS(=O)c3ccccc32)cc1
InChIInChI=1S/C15H9NO2S/c16-9-11-5-7-12(8-6-11)18-14-10-19(17)15-4-2-1-3-13(14)15/h1-8,10H
InChIKeyOZABEUBTXOMCSK-UHFFFAOYSA-N
MW267.31 g/mol
LogP3.06
Rot. Bonds2

About 4-[(1-oxo-1-benzothiophen-3-yl)oxy]benzonitrile

4-[(1-oxo-1-benzothiophen-3-yl)oxy]benzonitrile (PubChem CID 15959590) has the molecular formula C15H9NO2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-[(1-oxo-1-benzothiophen-3-yl)oxy]benzonitrile.

Molecular Properties

Compound Name4-[(1-oxo-1-benzothiophen-3-yl)oxy]benzonitrile
PubChem CID15959590
Molecular FormulaC15H9NO2S
Molecular Weight267.31 g/mol
Exact Mass267.04
IUPAC Name4-[(1-oxo-1-benzothiophen-3-yl)oxy]benzonitrile
SMILESN#Cc1ccc(OC2=CS(=O)c3ccccc32)cc1
InChIInChI=1S/C15H9NO2S/c16-9-11-5-7-12(8-6-11)18-14-10-19(17)15-4-2-1-3-13(14)15/h1-8,10H
InChIKeyOZABEUBTXOMCSK-UHFFFAOYSA-N
XLogP3.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-oxo-1-benzothiophen-3-yl)oxy]benzonitrile?
The IUPAC name of 4-[(1-oxo-1-benzothiophen-3-yl)oxy]benzonitrile (CID 15959590) is 4-[(1-oxo-1-benzothiophen-3-yl)oxy]benzonitrile.
What is the SMILES notation for 4-[(1-oxo-1-benzothiophen-3-yl)oxy]benzonitrile?
The canonical SMILES for 4-[(1-oxo-1-benzothiophen-3-yl)oxy]benzonitrile is N#Cc1ccc(OC2=CS(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(1-oxo-1-benzothiophen-3-yl)oxy]benzonitrile?
The InChIKey is OZABEUBTXOMCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO2S/c16-9-11-5-7-12(8-6-11)18-14-10-19(17)15-4-2-1-3-13(14)15/h1-8,10H.
What are the key properties of 4-[(1-oxo-1-benzothiophen-3-yl)oxy]benzonitrile?
4-[(1-oxo-1-benzothiophen-3-yl)oxy]benzonitrile has a molecular weight of 267.31 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-oxo-1-benzothiophen-3-yl)oxy]benzonitrile is sourced from PubChem (CID 15959590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).