2-(3-bromo-1-benzothiophen-2-yl)benzonitrile

C15H8BrNS — CID 134844151

IUPAC2-(3-bromo-1-benzothiophen-2-yl)benzonitrile
SMILESN#Cc1ccccc1-c1sc2ccccc2c1Br
InChIInChI=1S/C15H8BrNS/c16-14-12-7-3-4-8-13(12)18-15(14)11-6-2-1-5-10(11)9-17/h1-8H
InChIKeyRPIGZWYHJZKQJZ-UHFFFAOYSA-N
MW314.21 g/mol
LogP5.20
Rot. Bonds1

About 2-(3-bromo-1-benzothiophen-2-yl)benzonitrile

2-(3-bromo-1-benzothiophen-2-yl)benzonitrile (PubChem CID 134844151) has the molecular formula C15H8BrNS and a molecular weight of 314.21 g/mol. Its IUPAC name is 2-(3-bromo-1-benzothiophen-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(3-bromo-1-benzothiophen-2-yl)benzonitrile
PubChem CID134844151
Molecular FormulaC15H8BrNS
Molecular Weight314.21 g/mol
Exact Mass312.96
IUPAC Name2-(3-bromo-1-benzothiophen-2-yl)benzonitrile
SMILESN#Cc1ccccc1-c1sc2ccccc2c1Br
InChIInChI=1S/C15H8BrNS/c16-14-12-7-3-4-8-13(12)18-15(14)11-6-2-1-5-10(11)9-17/h1-8H
InChIKeyRPIGZWYHJZKQJZ-UHFFFAOYSA-N
XLogP5.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.21
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-benzothiophen-2-yl)benzonitrile?
The IUPAC name of 2-(3-bromo-1-benzothiophen-2-yl)benzonitrile (CID 134844151) is 2-(3-bromo-1-benzothiophen-2-yl)benzonitrile.
What is the SMILES notation for 2-(3-bromo-1-benzothiophen-2-yl)benzonitrile?
The canonical SMILES for 2-(3-bromo-1-benzothiophen-2-yl)benzonitrile is N#Cc1ccccc1-c1sc2ccccc2c1Br.
What is the InChIKey of 2-(3-bromo-1-benzothiophen-2-yl)benzonitrile?
The InChIKey is RPIGZWYHJZKQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrNS/c16-14-12-7-3-4-8-13(12)18-15(14)11-6-2-1-5-10(11)9-17/h1-8H.
What are the key properties of 2-(3-bromo-1-benzothiophen-2-yl)benzonitrile?
2-(3-bromo-1-benzothiophen-2-yl)benzonitrile has a molecular weight of 314.21 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-benzothiophen-2-yl)benzonitrile is sourced from PubChem (CID 134844151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).