3-bromo-1-benzothiophene-2-carbonitrile

C9H4BrNS — CID 119091721

IUPAC3-bromo-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2ccccc2c1Br
InChIInChI=1S/C9H4BrNS/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4H
InChIKeyWAIYAUSEFDBRMT-UHFFFAOYSA-N
MW238.11 g/mol
LogP3.54
Rot. Bonds

About 3-bromo-1-benzothiophene-2-carbonitrile

3-bromo-1-benzothiophene-2-carbonitrile (PubChem CID 119091721) has the molecular formula C9H4BrNS and a molecular weight of 238.11 g/mol. Its IUPAC name is 3-bromo-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-bromo-1-benzothiophene-2-carbonitrile
PubChem CID119091721
Molecular FormulaC9H4BrNS
Molecular Weight238.11 g/mol
Exact Mass236.92
IUPAC Name3-bromo-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2ccccc2c1Br
InChIInChI=1S/C9H4BrNS/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4H
InChIKeyWAIYAUSEFDBRMT-UHFFFAOYSA-N
XLogP3.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.11
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-bromo-1-benzothiophene-2-carbonitrile (CID 119091721) is 3-bromo-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-bromo-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-bromo-1-benzothiophene-2-carbonitrile is N#Cc1sc2ccccc2c1Br.
What is the InChIKey of 3-bromo-1-benzothiophene-2-carbonitrile?
The InChIKey is WAIYAUSEFDBRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrNS/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4H.
What are the key properties of 3-bromo-1-benzothiophene-2-carbonitrile?
3-bromo-1-benzothiophene-2-carbonitrile has a molecular weight of 238.11 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 119091721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).