1-benzothiophene-3-carbonitrile

C9H5NS — CID 11435093

IUPAC1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2ccccc12
InChIInChI=1S/C9H5NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H
InChIKeyWBXHAYDGMCONLX-UHFFFAOYSA-N
MW159.21 g/mol
LogP2.77
Rot. Bonds

About 1-benzothiophene-3-carbonitrile

1-benzothiophene-3-carbonitrile (PubChem CID 11435093) has the molecular formula C9H5NS and a molecular weight of 159.21 g/mol. Its IUPAC name is 1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name1-benzothiophene-3-carbonitrile
PubChem CID11435093
Molecular FormulaC9H5NS
Molecular Weight159.21 g/mol
Exact Mass159.01
IUPAC Name1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2ccccc12
InChIInChI=1S/C9H5NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H
InChIKeyWBXHAYDGMCONLX-UHFFFAOYSA-N
XLogP2.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene-3-carbonitrile?
The IUPAC name of 1-benzothiophene-3-carbonitrile (CID 11435093) is 1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 1-benzothiophene-3-carbonitrile?
The canonical SMILES for 1-benzothiophene-3-carbonitrile is N#Cc1csc2ccccc12.
What is the InChIKey of 1-benzothiophene-3-carbonitrile?
The InChIKey is WBXHAYDGMCONLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H.
What are the key properties of 1-benzothiophene-3-carbonitrile?
1-benzothiophene-3-carbonitrile has a molecular weight of 159.21 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 11435093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).