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

C18H22N2O3SSi — CID 140751898

IUPAC3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfonyl)pyridine-4-carbonitrile
SMILESC[Si](C)(C)CCS(=O)(=O)c1cncc(-c2ccc(CO)cc2)c1C#N
InChIInChI=1S/C18H22N2O3SSi/c1-25(2,3)9-8-24(22,23)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
InChIKeyCPMMHIVHTDXTSL-UHFFFAOYSA-N
MW374.54 g/mol
LogP3.22
Rot. Bonds6

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

3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfonyl)pyridine-4-carbonitrile (PubChem CID 140751898) has the molecular formula C18H22N2O3SSi and a molecular weight of 374.54 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfonyl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfonyl)pyridine-4-carbonitrile
PubChem CID140751898
Molecular FormulaC18H22N2O3SSi
Molecular Weight374.54 g/mol
Exact Mass374.11
IUPAC Name3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfonyl)pyridine-4-carbonitrile
SMILESC[Si](C)(C)CCS(=O)(=O)c1cncc(-c2ccc(CO)cc2)c1C#N
InChIInChI=1S/C18H22N2O3SSi/c1-25(2,3)9-8-24(22,23)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
InChIKeyCPMMHIVHTDXTSL-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

[4-(Pyridin-4-ylsulfonylmethyl)phenyl]methanol
CID 85877547
4-[4-(Hydroxymethyl)phenyl]-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile
CID 140751878
4-[4-(Hydroxymethyl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile
CID 140751880
4-[4-(Oxan-4-yl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile
CID 140751886
[4-[4-(2H-tetrazol-5-yl)-5-(2-trimethylsilylethylsulfonyl)-3-pyridinyl]phenyl]methanol
CID 140751894
3-[4-(Hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfanyl)pyridine-4-carbonitrile
CID 140751896
2-[4-(Hydroxymethyl)phenyl]-4-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile
CID 140751941
[4-(4-Tert-butylsulfanyl-3-pyridinyl)phenyl]methanol
CID 146384494
[4-(5-Methylsulfonyl-3-pyridinyl)phenyl]methanol
CID 146405673
(5-(4-(Methylsulfonyl)phenyl)pyridin-3-yl)methanol
CID 54278662
[4-[(5-Methyl-2-pyridinyl)sulfonylmethyl]phenyl]methanol
CID 110004767
2-[2-Hydroxy-2-(4-methylphenyl)ethyl]sulfanylpyridine-4-carbonitrile
CID 111476601

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfonyl)pyridine-4-carbonitrile?
The IUPAC name of 3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfonyl)pyridine-4-carbonitrile (CID 140751898) is 3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfonyl)pyridine-4-carbonitrile.
What is the SMILES notation for 3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfonyl)pyridine-4-carbonitrile?
The canonical SMILES for 3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfonyl)pyridine-4-carbonitrile is C[Si](C)(C)CCS(=O)(=O)c1cncc(-c2ccc(CO)cc2)c1C#N.
What is the InChIKey of 3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfonyl)pyridine-4-carbonitrile?
The InChIKey is CPMMHIVHTDXTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3SSi/c1-25(2,3)9-8-24(22,23)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-trimethylsilylethylsulfonyl)pyridine-4-carbonitrile?
3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfonyl)pyridine-4-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 3-[4-(hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfonyl)pyridine-4-carbonitrile is sourced from PubChem (CID 140751898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).