5-bromo-1-benzothiophene-3,6-dicarbonitrile

C10H3BrN2S — CID 131123178

IUPAC5-bromo-1-benzothiophene-3,6-dicarbonitrile
SMILESN#Cc1cc2scc(C#N)c2cc1Br
InChIInChI=1S/C10H3BrN2S/c11-9-2-8-7(4-13)5-14-10(8)1-6(9)3-12/h1-2,5H
InChIKeyBNWHOMDZKIIVPV-UHFFFAOYSA-N
MW263.12 g/mol
LogP3.41
Rot. Bonds

About 5-bromo-1-benzothiophene-3,6-dicarbonitrile

5-bromo-1-benzothiophene-3,6-dicarbonitrile (PubChem CID 131123178) has the molecular formula C10H3BrN2S and a molecular weight of 263.12 g/mol. Its IUPAC name is 5-bromo-1-benzothiophene-3,6-dicarbonitrile.

Molecular Properties

Compound Name5-bromo-1-benzothiophene-3,6-dicarbonitrile
PubChem CID131123178
Molecular FormulaC10H3BrN2S
Molecular Weight263.12 g/mol
Exact Mass261.92
IUPAC Name5-bromo-1-benzothiophene-3,6-dicarbonitrile
SMILESN#Cc1cc2scc(C#N)c2cc1Br
InChIInChI=1S/C10H3BrN2S/c11-9-2-8-7(4-13)5-14-10(8)1-6(9)3-12/h1-2,5H
InChIKeyBNWHOMDZKIIVPV-UHFFFAOYSA-N
XLogP3.41
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile
CID 131119229
3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile
CID 131215378
2,4,5-tribromobenzonitrile
CID 119003034
5-fluoro-6-methoxy-1-benzothiophene-3-carbonitrile
CID 130803928
5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130961310
5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805656
3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile
CID 130955874
6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile
CID 131195856
5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile
CID 130870541
5-amino-7-bromo-1-benzothiophene-3-carbonitrile
CID 131030863
3-bromo-1-benzothiophene-6-carbonitrile
CID 66729043
5-bromothieno[2,3-b]thiophene-3-carbonitrile
CID 133059565

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-benzothiophene-3,6-dicarbonitrile?
The IUPAC name of 5-bromo-1-benzothiophene-3,6-dicarbonitrile (CID 131123178) is 5-bromo-1-benzothiophene-3,6-dicarbonitrile.
What is the SMILES notation for 5-bromo-1-benzothiophene-3,6-dicarbonitrile?
The canonical SMILES for 5-bromo-1-benzothiophene-3,6-dicarbonitrile is N#Cc1cc2scc(C#N)c2cc1Br.
What is the InChIKey of 5-bromo-1-benzothiophene-3,6-dicarbonitrile?
The InChIKey is BNWHOMDZKIIVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BrN2S/c11-9-2-8-7(4-13)5-14-10(8)1-6(9)3-12/h1-2,5H.
What are the key properties of 5-bromo-1-benzothiophene-3,6-dicarbonitrile?
5-bromo-1-benzothiophene-3,6-dicarbonitrile has a molecular weight of 263.12 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-benzothiophene-3,6-dicarbonitrile is sourced from PubChem (CID 131123178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).