4-(3-hexyl-5-methylthiophen-2-yl)benzonitrile

C18H21NS — CID 122547758

IUPAC4-(3-hexyl-5-methylthiophen-2-yl)benzonitrile
SMILESCCCCCCc1cc(C)sc1-c1ccc(C#N)cc1
InChIInChI=1S/C18H21NS/c1-3-4-5-6-7-17-12-14(2)20-18(17)16-10-8-15(13-19)9-11-16/h8-12H,3-7H2,1-2H3
InChIKeyIAFPXJJRUNHFJJ-UHFFFAOYSA-N
MW283.44 g/mol
LogP5.72
Rot. Bonds6

About 4-(3-hexyl-5-methylthiophen-2-yl)benzonitrile

4-(3-hexyl-5-methylthiophen-2-yl)benzonitrile (PubChem CID 122547758) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is 4-(3-hexyl-5-methylthiophen-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-hexyl-5-methylthiophen-2-yl)benzonitrile
PubChem CID122547758
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name4-(3-hexyl-5-methylthiophen-2-yl)benzonitrile
SMILESCCCCCCc1cc(C)sc1-c1ccc(C#N)cc1
InChIInChI=1S/C18H21NS/c1-3-4-5-6-7-17-12-14(2)20-18(17)16-10-8-15(13-19)9-11-16/h8-12H,3-7H2,1-2H3
InChIKeyIAFPXJJRUNHFJJ-UHFFFAOYSA-N
XLogP5.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.44
LogP ≤ 55.72
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-(3-hexyl-5-methylthiophen-2-yl)benzonitrile?
The IUPAC name of 4-(3-hexyl-5-methylthiophen-2-yl)benzonitrile (CID 122547758) is 4-(3-hexyl-5-methylthiophen-2-yl)benzonitrile.
What is the SMILES notation for 4-(3-hexyl-5-methylthiophen-2-yl)benzonitrile?
The canonical SMILES for 4-(3-hexyl-5-methylthiophen-2-yl)benzonitrile is CCCCCCc1cc(C)sc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-(3-hexyl-5-methylthiophen-2-yl)benzonitrile?
The InChIKey is IAFPXJJRUNHFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-3-4-5-6-7-17-12-14(2)20-18(17)16-10-8-15(13-19)9-11-16/h8-12H,3-7H2,1-2H3.
What are the key properties of 4-(3-hexyl-5-methylthiophen-2-yl)benzonitrile?
4-(3-hexyl-5-methylthiophen-2-yl)benzonitrile has a molecular weight of 283.44 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hexyl-5-methylthiophen-2-yl)benzonitrile is sourced from PubChem (CID 122547758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).