4-bromo-6-chloro-1-benzothiophene-5-carbonitrile

C9H3BrClNS — CID 130885303

IUPAC4-bromo-6-chloro-1-benzothiophene-5-carbonitrile
SMILESN#Cc1c(Cl)cc2sccc2c1Br
InChIInChI=1S/C9H3BrClNS/c10-9-5-1-2-13-8(5)3-7(11)6(9)4-12/h1-3H
InChIKeyUGRYCMXGXIZYQQ-UHFFFAOYSA-N
MW272.55 g/mol
LogP4.19
Rot. Bonds

About 4-bromo-6-chloro-1-benzothiophene-5-carbonitrile

4-bromo-6-chloro-1-benzothiophene-5-carbonitrile (PubChem CID 130885303) has the molecular formula C9H3BrClNS and a molecular weight of 272.55 g/mol. Its IUPAC name is 4-bromo-6-chloro-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name4-bromo-6-chloro-1-benzothiophene-5-carbonitrile
PubChem CID130885303
Molecular FormulaC9H3BrClNS
Molecular Weight272.55 g/mol
Exact Mass270.89
IUPAC Name4-bromo-6-chloro-1-benzothiophene-5-carbonitrile
SMILESN#Cc1c(Cl)cc2sccc2c1Br
InChIInChI=1S/C9H3BrClNS/c10-9-5-1-2-13-8(5)3-7(11)6(9)4-12/h1-3H
InChIKeyUGRYCMXGXIZYQQ-UHFFFAOYSA-N
XLogP4.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.55
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130870492
6-amino-4-chloro-1-benzothiophene-5-carbonitrile
CID 130792174
4-bromo-5-chloro-1-benzothiophen-6-amine
CID 130925603
5-bromo-6-chloro-4-ethyl-1-benzothiophene
CID 130885317
4,5,6-trichloro-1-benzothiophene
CID 91440805
2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile
CID 131076509
4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile
CID 131060039
6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 131191503
6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130884788
2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile
CID 130866031
6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
CID 130961222
5-bromo-4-chloro-6-methyl-1-benzothiophene
CID 130955248

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-chloro-1-benzothiophene-5-carbonitrile?
The IUPAC name of 4-bromo-6-chloro-1-benzothiophene-5-carbonitrile (CID 130885303) is 4-bromo-6-chloro-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 4-bromo-6-chloro-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 4-bromo-6-chloro-1-benzothiophene-5-carbonitrile is N#Cc1c(Cl)cc2sccc2c1Br.
What is the InChIKey of 4-bromo-6-chloro-1-benzothiophene-5-carbonitrile?
The InChIKey is UGRYCMXGXIZYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrClNS/c10-9-5-1-2-13-8(5)3-7(11)6(9)4-12/h1-3H.
What are the key properties of 4-bromo-6-chloro-1-benzothiophene-5-carbonitrile?
4-bromo-6-chloro-1-benzothiophene-5-carbonitrile has a molecular weight of 272.55 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-chloro-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 130885303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).