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

C11H8BrNS — CID 131215378

IUPAC3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile
SMILESCCc1cc2scc(Br)c2cc1C#N
InChIInChI=1S/C11H8BrNS/c1-2-7-4-11-9(3-8(7)5-13)10(12)6-14-11/h3-4,6H,2H2,1H3
InChIKeyDXYQIUJBCXBAKP-UHFFFAOYSA-N
MW266.16 g/mol
LogP4.10
Rot. Bonds1

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

3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile (PubChem CID 131215378) has the molecular formula C11H8BrNS and a molecular weight of 266.16 g/mol. Its IUPAC name is 3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile
PubChem CID131215378
Molecular FormulaC11H8BrNS
Molecular Weight266.16 g/mol
Exact Mass264.96
IUPAC Name3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile
SMILESCCc1cc2scc(Br)c2cc1C#N
InChIInChI=1S/C11H8BrNS/c1-2-7-4-11-9(3-8(7)5-13)10(12)6-14-11/h3-4,6H,2H2,1H3
InChIKeyDXYQIUJBCXBAKP-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

6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile
CID 131119229
2-ethyl-4,5-dimethylbenzonitrile
CID 18728392
ethyl 2-(2-bromo-4-cyano-5-ethylphenyl)acetate
CID 134652472
5-bromo-1-benzothiophene-3,6-dicarbonitrile
CID 131123178
(3-bromo-5-methyl-1-benzothiophen-6-yl)methanol
CID 130870514
2-bromo-5-cyano-4-ethylbenzoic acid
CID 119006818
ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
CID 134652496
5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130961310
3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile
CID 130955874
5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile
CID 130788679
3-bromo-1-benzothiophene-6-carbonitrile
CID 66729043
3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene
CID 131138182

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile?
The IUPAC name of 3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile (CID 131215378) is 3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile is CCc1cc2scc(Br)c2cc1C#N.
What is the InChIKey of 3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile?
The InChIKey is DXYQIUJBCXBAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNS/c1-2-7-4-11-9(3-8(7)5-13)10(12)6-14-11/h3-4,6H,2H2,1H3.
What are the key properties of 3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile?
3-bromo-6-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 3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 131215378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).