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

C18H22N2O3SSi — CID 140751880

IUPAC4-[4-(hydroxymethyl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile
SMILESC[Si](C)(C)CCS(=O)(=O)c1nccc(-c2ccc(CO)cc2)c1C#N
InChIInChI=1S/C18H22N2O3SSi/c1-25(2,3)11-10-24(22,23)18-17(12-19)16(8-9-20-18)15-6-4-14(13-21)5-7-15/h4-9,21H,10-11,13H2,1-3H3
InChIKeyVBSGILNIFIHSLE-UHFFFAOYSA-N
MW374.54 g/mol
LogP3.22
Rot. Bonds6

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

4-[4-(hydroxymethyl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile (PubChem CID 140751880) has the molecular formula C18H22N2O3SSi and a molecular weight of 374.54 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile
PubChem CID140751880
Molecular FormulaC18H22N2O3SSi
Molecular Weight374.54 g/mol
Exact Mass374.11
IUPAC Name4-[4-(hydroxymethyl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile
SMILESC[Si](C)(C)CCS(=O)(=O)c1nccc(-c2ccc(CO)cc2)c1C#N
InChIInChI=1S/C18H22N2O3SSi/c1-25(2,3)11-10-24(22,23)18-17(12-19)16(8-9-20-18)15-6-4-14(13-21)5-7-15/h4-9,21H,10-11,13H2,1-3H3
InChIKeyVBSGILNIFIHSLE-UHFFFAOYSA-N
XLogP3.22
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzeneethanol,2,5-dimethyl-b-(2-pyridinylsulfonyl)-
CID 501248
(1R,2S)-2-amino-3-fluoro-1-[4-(6-methylsulfonyl-3-pyridinyl)phenyl]propan-1-ol
CID 71050086
(1S,2S)-3-fluoro-2-methyl-1-[4-[6-(methylsulfonimidoyl)-3-pyridinyl]phenyl]propan-1-ol
CID 117662274
3-Fluoro-1-[4-[6-(methylsulfonimidoyl)-3-pyridinyl]phenyl]propan-1-ol
CID 134222029
(1S)-3-fluoro-1-[4-[6-(methylsulfonimidoyl)-3-pyridinyl]phenyl]propan-1-ol
CID 134222063
2-[2-(2-Fluorophenyl)-2-hydroxyethyl]sulfanylpyridine-4-carbonitrile
CID 110893807
2-[2-Hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-4-carbonitrile
CID 110897944
2-[2-(4-Fluoro-2-methylphenyl)-2-hydroxyethyl]sulfanylpyridine-4-carbonitrile
CID 111629972
4-[1-Hydroxy-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile
CID 112306976
[2-(6-Tert-butylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]methanol
CID 132397359
(1S)-3-fluoro-1-[4-[6-(methyl-methylidene-oxo-lambda6-sulfanyl)-3-pyridinyl]phenyl]propan-1-ol
CID 144735424
(2-Fluoro-4-(6-(methylsulfonyl)pyridin-3-yl)phenyl)methanol
CID 178393650

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile?
The IUPAC name of 4-[4-(hydroxymethyl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile (CID 140751880) is 4-[4-(hydroxymethyl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-(hydroxymethyl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-(hydroxymethyl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile is C[Si](C)(C)CCS(=O)(=O)c1nccc(-c2ccc(CO)cc2)c1C#N.
What is the InChIKey of 4-[4-(hydroxymethyl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile?
The InChIKey is VBSGILNIFIHSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3SSi/c1-25(2,3)11-10-24(22,23)18-17(12-19)16(8-9-20-18)15-6-4-14(13-21)5-7-15/h4-9,21H,10-11,13H2,1-3H3.
What are the key properties of 4-[4-(hydroxymethyl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile?
4-[4-(hydroxymethyl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile has a molecular weight of 374.54 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile is sourced from PubChem (CID 140751880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).