5-ethyl-1-benzothiophene-7-carbonitrile

C11H9NS — CID 129148901

IUPAC5-ethyl-1-benzothiophene-7-carbonitrile
SMILESCCc1cc(C#N)c2sccc2c1
InChIInChI=1S/C11H9NS/c1-2-8-5-9-3-4-13-11(9)10(6-8)7-12/h3-6H,2H2,1H3
InChIKeyPKYCPRVJXBDTDM-UHFFFAOYSA-N
MW187.27 g/mol
LogP3.34
Rot. Bonds1

About 5-ethyl-1-benzothiophene-7-carbonitrile

5-ethyl-1-benzothiophene-7-carbonitrile (PubChem CID 129148901) has the molecular formula C11H9NS and a molecular weight of 187.27 g/mol. Its IUPAC name is 5-ethyl-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name5-ethyl-1-benzothiophene-7-carbonitrile
PubChem CID129148901
Molecular FormulaC11H9NS
Molecular Weight187.27 g/mol
Exact Mass187.05
IUPAC Name5-ethyl-1-benzothiophene-7-carbonitrile
SMILESCCc1cc(C#N)c2sccc2c1
InChIInChI=1S/C11H9NS/c1-2-8-5-9-3-4-13-11(9)10(6-8)7-12/h3-6H,2H2,1H3
InChIKeyPKYCPRVJXBDTDM-UHFFFAOYSA-N
XLogP3.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-benzothiophene-7-carbonitrile?
The IUPAC name of 5-ethyl-1-benzothiophene-7-carbonitrile (CID 129148901) is 5-ethyl-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 5-ethyl-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 5-ethyl-1-benzothiophene-7-carbonitrile is CCc1cc(C#N)c2sccc2c1.
What is the InChIKey of 5-ethyl-1-benzothiophene-7-carbonitrile?
The InChIKey is PKYCPRVJXBDTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS/c1-2-8-5-9-3-4-13-11(9)10(6-8)7-12/h3-6H,2H2,1H3.
What are the key properties of 5-ethyl-1-benzothiophene-7-carbonitrile?
5-ethyl-1-benzothiophene-7-carbonitrile has a molecular weight of 187.27 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 129148901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).