3-bromo-1-benzothiophene-6-carbonitrile

C9H4BrNS — CID 66729043

IUPAC3-bromo-1-benzothiophene-6-carbonitrile
SMILESN#Cc1ccc2c(Br)csc2c1
InChIInChI=1S/C9H4BrNS/c10-8-5-12-9-3-6(4-11)1-2-7(8)9/h1-3,5H
InChIKeyDYQKWKIBOKSESD-UHFFFAOYSA-N
MW238.11 g/mol
LogP3.54
Rot. Bonds

About 3-bromo-1-benzothiophene-6-carbonitrile

3-bromo-1-benzothiophene-6-carbonitrile (PubChem CID 66729043) has the molecular formula C9H4BrNS and a molecular weight of 238.11 g/mol. Its IUPAC name is 3-bromo-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name3-bromo-1-benzothiophene-6-carbonitrile
PubChem CID66729043
Molecular FormulaC9H4BrNS
Molecular Weight238.11 g/mol
Exact Mass236.92
IUPAC Name3-bromo-1-benzothiophene-6-carbonitrile
SMILESN#Cc1ccc2c(Br)csc2c1
InChIInChI=1S/C9H4BrNS/c10-8-5-12-9-3-6(4-11)1-2-7(8)9/h1-3,5H
InChIKeyDYQKWKIBOKSESD-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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Related Compounds

3-bromo-6-fluoro-1-benzothiophene
CID 58817610
3-oxo-1,2-benzothiazole-6-carbonitrile
CID 23128614
3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile
CID 130901214
5-bromo-1-benzothiophene-3,6-dicarbonitrile
CID 131123178
3-bromo-4-iodobenzonitrile
CID 26598355
7-fluorodibenzothiophene-3-carbonitrile
CID 50993107
2,3-dichloro-1-benzothiophene-6-carbonitrile
CID 130839787
3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile
CID 131215378
2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile
CID 130792165
3-bromo-1-benzothiophene-2,5-dicarbonitrile
CID 131150752
2-methyl-1-benzothiophene-3,6-dicarbonitrile
CID 130898981
3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile
CID 130969442

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-benzothiophene-6-carbonitrile?
The IUPAC name of 3-bromo-1-benzothiophene-6-carbonitrile (CID 66729043) is 3-bromo-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 3-bromo-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 3-bromo-1-benzothiophene-6-carbonitrile is N#Cc1ccc2c(Br)csc2c1.
What is the InChIKey of 3-bromo-1-benzothiophene-6-carbonitrile?
The InChIKey is DYQKWKIBOKSESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrNS/c10-8-5-12-9-3-6(4-11)1-2-7(8)9/h1-3,5H.
What are the key properties of 3-bromo-1-benzothiophene-6-carbonitrile?
3-bromo-1-benzothiophene-6-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-6-carbonitrile is sourced from PubChem (CID 66729043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).