4-hexylthiophene-2-carbonitrile

C11H15NS — CID 58420906

IUPAC4-hexylthiophene-2-carbonitrile
SMILESCCCCCCc1csc(C#N)c1
InChIInChI=1S/C11H15NS/c1-2-3-4-5-6-10-7-11(8-12)13-9-10/h7,9H,2-6H2,1H3
InChIKeyLFLOKABSZNAYLC-UHFFFAOYSA-N
MW193.31 g/mol
LogP3.74
Rot. Bonds5

About 4-hexylthiophene-2-carbonitrile

4-hexylthiophene-2-carbonitrile (PubChem CID 58420906) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 4-hexylthiophene-2-carbonitrile.

Molecular Properties

Compound Name4-hexylthiophene-2-carbonitrile
PubChem CID58420906
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name4-hexylthiophene-2-carbonitrile
SMILESCCCCCCc1csc(C#N)c1
InChIInChI=1S/C11H15NS/c1-2-3-4-5-6-10-7-11(8-12)13-9-10/h7,9H,2-6H2,1H3
InChIKeyLFLOKABSZNAYLC-UHFFFAOYSA-N
XLogP3.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-hexylthiophene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hexylthiophene-2-carbonitrile?
The IUPAC name of 4-hexylthiophene-2-carbonitrile (CID 58420906) is 4-hexylthiophene-2-carbonitrile.
What is the SMILES notation for 4-hexylthiophene-2-carbonitrile?
The canonical SMILES for 4-hexylthiophene-2-carbonitrile is CCCCCCc1csc(C#N)c1.
What is the InChIKey of 4-hexylthiophene-2-carbonitrile?
The InChIKey is LFLOKABSZNAYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-2-3-4-5-6-10-7-11(8-12)13-9-10/h7,9H,2-6H2,1H3.
What are the key properties of 4-hexylthiophene-2-carbonitrile?
4-hexylthiophene-2-carbonitrile has a molecular weight of 193.31 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylthiophene-2-carbonitrile is sourced from PubChem (CID 58420906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).