4-(5-hexylthiophen-2-yl)benzonitrile

C17H19NS — CID 11954861

IUPAC4-(5-hexylthiophen-2-yl)benzonitrile
SMILESCCCCCCc1ccc(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C17H19NS/c1-2-3-4-5-6-16-11-12-17(19-16)15-9-7-14(13-18)8-10-15/h7-12H,2-6H2,1H3
InChIKeyQXFJTWUPSNDNJM-UHFFFAOYSA-N
MW269.41 g/mol
LogP5.41
Rot. Bonds6

About 4-(5-hexylthiophen-2-yl)benzonitrile

4-(5-hexylthiophen-2-yl)benzonitrile (PubChem CID 11954861) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is 4-(5-hexylthiophen-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-hexylthiophen-2-yl)benzonitrile
PubChem CID11954861
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC Name4-(5-hexylthiophen-2-yl)benzonitrile
SMILESCCCCCCc1ccc(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C17H19NS/c1-2-3-4-5-6-16-11-12-17(19-16)15-9-7-14(13-18)8-10-15/h7-12H,2-6H2,1H3
InChIKeyQXFJTWUPSNDNJM-UHFFFAOYSA-N
XLogP5.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.41
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(5-hexylthiophen-2-yl)benzonitrile 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-(5-hexylthiophen-2-yl)benzonitrile?
The IUPAC name of 4-(5-hexylthiophen-2-yl)benzonitrile (CID 11954861) is 4-(5-hexylthiophen-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-hexylthiophen-2-yl)benzonitrile?
The canonical SMILES for 4-(5-hexylthiophen-2-yl)benzonitrile is CCCCCCc1ccc(-c2ccc(C#N)cc2)s1.
What is the InChIKey of 4-(5-hexylthiophen-2-yl)benzonitrile?
The InChIKey is QXFJTWUPSNDNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS/c1-2-3-4-5-6-16-11-12-17(19-16)15-9-7-14(13-18)8-10-15/h7-12H,2-6H2,1H3.
What are the key properties of 4-(5-hexylthiophen-2-yl)benzonitrile?
4-(5-hexylthiophen-2-yl)benzonitrile has a molecular weight of 269.41 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hexylthiophen-2-yl)benzonitrile is sourced from PubChem (CID 11954861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).