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

C16H17NS — CID 15165142

IUPAC4-(5-pentylthiophen-2-yl)benzonitrile
SMILESCCCCCc1ccc(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C16H17NS/c1-2-3-4-5-15-10-11-16(18-15)14-8-6-13(12-17)7-9-14/h6-11H,2-5H2,1H3
InChIKeyJKIMJUDBXNLNNP-UHFFFAOYSA-N
MW255.39 g/mol
LogP5.02
Rot. Bonds5

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

4-(5-pentylthiophen-2-yl)benzonitrile (PubChem CID 15165142) has the molecular formula C16H17NS and a molecular weight of 255.39 g/mol. Its IUPAC name is 4-(5-pentylthiophen-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-pentylthiophen-2-yl)benzonitrile
PubChem CID15165142
Molecular FormulaC16H17NS
Molecular Weight255.39 g/mol
Exact Mass255.11
IUPAC Name4-(5-pentylthiophen-2-yl)benzonitrile
SMILESCCCCCc1ccc(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C16H17NS/c1-2-3-4-5-15-10-11-16(18-15)14-8-6-13(12-17)7-9-14/h6-11H,2-5H2,1H3
InChIKeyJKIMJUDBXNLNNP-UHFFFAOYSA-N
XLogP5.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-pentylthiophen-2-yl)benzonitrile?
The IUPAC name of 4-(5-pentylthiophen-2-yl)benzonitrile (CID 15165142) is 4-(5-pentylthiophen-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-pentylthiophen-2-yl)benzonitrile?
The canonical SMILES for 4-(5-pentylthiophen-2-yl)benzonitrile is CCCCCc1ccc(-c2ccc(C#N)cc2)s1.
What is the InChIKey of 4-(5-pentylthiophen-2-yl)benzonitrile?
The InChIKey is JKIMJUDBXNLNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS/c1-2-3-4-5-15-10-11-16(18-15)14-8-6-13(12-17)7-9-14/h6-11H,2-5H2,1H3.
What are the key properties of 4-(5-pentylthiophen-2-yl)benzonitrile?
4-(5-pentylthiophen-2-yl)benzonitrile has a molecular weight of 255.39 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-pentylthiophen-2-yl)benzonitrile is sourced from PubChem (CID 15165142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).