5-butylthiophene-3-carbonitrile

C9H11NS — CID 174913029

IUPAC5-butylthiophene-3-carbonitrile
SMILESCCCCc1cc(C#N)cs1
InChIInChI=1S/C9H11NS/c1-2-3-4-9-5-8(6-10)7-11-9/h5,7H,2-4H2,1H3
InChIKeyZMJALAZQIFLTCI-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.96
Rot. Bonds3

About 5-butylthiophene-3-carbonitrile

5-butylthiophene-3-carbonitrile (PubChem CID 174913029) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 5-butylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-butylthiophene-3-carbonitrile
PubChem CID174913029
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name5-butylthiophene-3-carbonitrile
SMILESCCCCc1cc(C#N)cs1
InChIInChI=1S/C9H11NS/c1-2-3-4-9-5-8(6-10)7-11-9/h5,7H,2-4H2,1H3
InChIKeyZMJALAZQIFLTCI-UHFFFAOYSA-N
XLogP2.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butylthiophene-3-carbonitrile?
The IUPAC name of 5-butylthiophene-3-carbonitrile (CID 174913029) is 5-butylthiophene-3-carbonitrile.
What is the SMILES notation for 5-butylthiophene-3-carbonitrile?
The canonical SMILES for 5-butylthiophene-3-carbonitrile is CCCCc1cc(C#N)cs1.
What is the InChIKey of 5-butylthiophene-3-carbonitrile?
The InChIKey is ZMJALAZQIFLTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-2-3-4-9-5-8(6-10)7-11-9/h5,7H,2-4H2,1H3.
What are the key properties of 5-butylthiophene-3-carbonitrile?
5-butylthiophene-3-carbonitrile has a molecular weight of 165.26 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylthiophene-3-carbonitrile is sourced from PubChem (CID 174913029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).