3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfanyl)pyridine-4-carbonitrile

C18H22N2OSSi — CID 140751896

IUPAC3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfanyl)pyridine-4-carbonitrile
SMILESC[Si](C)(C)CCSc1cncc(-c2ccc(CO)cc2)c1C#N
InChIInChI=1S/C18H22N2OSSi/c1-23(2,3)9-8-22-18-12-20-11-17(16(18)10-19)15-6-4-14(13-21)5-7-15/h4-7,11-12,21H,8-9,13H2,1-3H3
InChIKeyNQPKHYTWOOAJFJ-UHFFFAOYSA-N
MW342.54 g/mol
LogP4.54
Rot. Bonds6

About 3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfanyl)pyridine-4-carbonitrile

3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfanyl)pyridine-4-carbonitrile (PubChem CID 140751896) has the molecular formula C18H22N2OSSi and a molecular weight of 342.54 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfanyl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfanyl)pyridine-4-carbonitrile
PubChem CID140751896
Molecular FormulaC18H22N2OSSi
Molecular Weight342.54 g/mol
Exact Mass342.12
IUPAC Name3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfanyl)pyridine-4-carbonitrile
SMILESC[Si](C)(C)CCSc1cncc(-c2ccc(CO)cc2)c1C#N
InChIInChI=1S/C18H22N2OSSi/c1-23(2,3)9-8-22-18-12-20-11-17(16(18)10-19)15-6-4-14(13-21)5-7-15/h4-7,11-12,21H,8-9,13H2,1-3H3
InChIKeyNQPKHYTWOOAJFJ-UHFFFAOYSA-N
XLogP4.54
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfanyl)pyridine-4-carbonitrile?
The IUPAC name of 3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfanyl)pyridine-4-carbonitrile (CID 140751896) is 3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfanyl)pyridine-4-carbonitrile.
What is the SMILES notation for 3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfanyl)pyridine-4-carbonitrile?
The canonical SMILES for 3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfanyl)pyridine-4-carbonitrile is C[Si](C)(C)CCSc1cncc(-c2ccc(CO)cc2)c1C#N.
What is the InChIKey of 3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfanyl)pyridine-4-carbonitrile?
The InChIKey is NQPKHYTWOOAJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OSSi/c1-23(2,3)9-8-22-18-12-20-11-17(16(18)10-19)15-6-4-14(13-21)5-7-15/h4-7,11-12,21H,8-9,13H2,1-3H3.
What are the key properties of 3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfanyl)pyridine-4-carbonitrile?
3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfanyl)pyridine-4-carbonitrile has a molecular weight of 342.54 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfanyl)pyridine-4-carbonitrile is sourced from PubChem (CID 140751896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).