6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile

C11H8BrNS — CID 131119229

IUPAC6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile
SMILESCCc1csc2cc(Br)c(C#N)cc12
InChIInChI=1S/C11H8BrNS/c1-2-7-6-14-11-4-10(12)8(5-13)3-9(7)11/h3-4,6H,2H2,1H3
InChIKeyWXWQVYUKSXWTQO-UHFFFAOYSA-N
MW266.16 g/mol
LogP4.10
Rot. Bonds1

About 6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile

6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile (PubChem CID 131119229) has the molecular formula C11H8BrNS and a molecular weight of 266.16 g/mol. Its IUPAC name is 6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile
PubChem CID131119229
Molecular FormulaC11H8BrNS
Molecular Weight266.16 g/mol
Exact Mass264.96
IUPAC Name6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile
SMILESCCc1csc2cc(Br)c(C#N)cc12
InChIInChI=1S/C11H8BrNS/c1-2-7-6-14-11-4-10(12)8(5-13)3-9(7)11/h3-4,6H,2H2,1H3
InChIKeyWXWQVYUKSXWTQO-UHFFFAOYSA-N
XLogP4.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.16
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile
CID 131215378
5-bromo-1-benzothiophene-3,6-dicarbonitrile
CID 131123178
3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile
CID 130955874
5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130961310
5-bromo-3-ethyl-1-benzothiophene
CID 11708535
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671
5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile
CID 130788679
2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile
CID 130885308
7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile
CID 130971755
3-ethyl-6-methyl-1-benzothiophene
CID 142026591
3-ethyl-5-iodo-1-benzothiophene
CID 20678685
ethyl 2-[4-bromo-2-(chloromethyl)-5-cyanophenyl]acetate
CID 134652439

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile?
The IUPAC name of 6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile (CID 131119229) is 6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile is CCc1csc2cc(Br)c(C#N)cc12.
What is the InChIKey of 6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile?
The InChIKey is WXWQVYUKSXWTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNS/c1-2-7-6-14-11-4-10(12)8(5-13)3-9(7)11/h3-4,6H,2H2,1H3.
What are the key properties of 6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile?
6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile has a molecular weight of 266.16 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 131119229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).