4-(4-methylphenyl)-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile

C18H22N2SSi — CID 125491505

IUPAC4-(4-methylphenyl)-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile
SMILESCc1ccc(-c2ccnc(SCC[Si](C)(C)C)c2C#N)cc1
InChIInChI=1S/C18H22N2SSi/c1-14-5-7-15(8-6-14)16-9-10-20-18(17(16)13-19)21-11-12-22(2,3)4/h5-10H,11-12H2,1-4H3
InChIKeyHFPKKIOWUTZBGL-UHFFFAOYSA-N
MW326.54 g/mol
LogP5.36
Rot. Bonds5

About 4-(4-methylphenyl)-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile

4-(4-methylphenyl)-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile (PubChem CID 125491505) has the molecular formula C18H22N2SSi and a molecular weight of 326.54 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile
PubChem CID125491505
Molecular FormulaC18H22N2SSi
Molecular Weight326.54 g/mol
Exact Mass326.13
IUPAC Name4-(4-methylphenyl)-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile
SMILESCc1ccc(-c2ccnc(SCC[Si](C)(C)C)c2C#N)cc1
InChIInChI=1S/C18H22N2SSi/c1-14-5-7-15(8-6-14)16-9-10-20-18(17(16)13-19)21-11-12-22(2,3)4/h5-10H,11-12H2,1-4H3
InChIKeyHFPKKIOWUTZBGL-UHFFFAOYSA-N
XLogP5.36
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.54
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile?
The IUPAC name of 4-(4-methylphenyl)-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile (CID 125491505) is 4-(4-methylphenyl)-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-methylphenyl)-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-methylphenyl)-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile is Cc1ccc(-c2ccnc(SCC[Si](C)(C)C)c2C#N)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile?
The InChIKey is HFPKKIOWUTZBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2SSi/c1-14-5-7-15(8-6-14)16-9-10-20-18(17(16)13-19)21-11-12-22(2,3)4/h5-10H,11-12H2,1-4H3.
What are the key properties of 4-(4-methylphenyl)-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile?
4-(4-methylphenyl)-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile has a molecular weight of 326.54 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile is sourced from PubChem (CID 125491505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).