2-ethenyl-1-benzothiophene-6-carbonitrile

C11H7NS — CID 67876465

IUPAC2-ethenyl-1-benzothiophene-6-carbonitrile
SMILESC=Cc1cc2ccc(C#N)cc2s1
InChIInChI=1S/C11H7NS/c1-2-10-6-9-4-3-8(7-12)5-11(9)13-10/h2-6H,1H2
InChIKeyYHSLSMZPCLMQKV-UHFFFAOYSA-N
MW185.25 g/mol
LogP3.42
Rot. Bonds1

About 2-ethenyl-1-benzothiophene-6-carbonitrile

2-ethenyl-1-benzothiophene-6-carbonitrile (PubChem CID 67876465) has the molecular formula C11H7NS and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-ethenyl-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name2-ethenyl-1-benzothiophene-6-carbonitrile
PubChem CID67876465
Molecular FormulaC11H7NS
Molecular Weight185.25 g/mol
Exact Mass185.03
IUPAC Name2-ethenyl-1-benzothiophene-6-carbonitrile
SMILESC=Cc1cc2ccc(C#N)cc2s1
InChIInChI=1S/C11H7NS/c1-2-10-6-9-4-3-8(7-12)5-11(9)13-10/h2-6H,1H2
InChIKeyYHSLSMZPCLMQKV-UHFFFAOYSA-N
XLogP3.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-1-benzothiophene-6-carbonitrile?
The IUPAC name of 2-ethenyl-1-benzothiophene-6-carbonitrile (CID 67876465) is 2-ethenyl-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 2-ethenyl-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 2-ethenyl-1-benzothiophene-6-carbonitrile is C=Cc1cc2ccc(C#N)cc2s1.
What is the InChIKey of 2-ethenyl-1-benzothiophene-6-carbonitrile?
The InChIKey is YHSLSMZPCLMQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NS/c1-2-10-6-9-4-3-8(7-12)5-11(9)13-10/h2-6H,1H2.
What are the key properties of 2-ethenyl-1-benzothiophene-6-carbonitrile?
2-ethenyl-1-benzothiophene-6-carbonitrile has a molecular weight of 185.25 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 67876465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).