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

C18H22N2O3SSi — CID 140751941

IUPAC2-[4-(hydroxymethyl)phenyl]-4-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile
SMILESC[Si](C)(C)CCS(=O)(=O)c1ccnc(-c2ccc(CO)cc2)c1C#N
InChIInChI=1S/C18H22N2O3SSi/c1-25(2,3)11-10-24(22,23)17-8-9-20-18(16(17)12-19)15-6-4-14(13-21)5-7-15/h4-9,21H,10-11,13H2,1-3H3
InChIKeyDFZZBVQTJHYSIE-UHFFFAOYSA-N
MW374.54 g/mol
LogP3.22
Rot. Bonds6

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

2-[4-(hydroxymethyl)phenyl]-4-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile (PubChem CID 140751941) has the molecular formula C18H22N2O3SSi and a molecular weight of 374.54 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)phenyl]-4-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)phenyl]-4-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile
PubChem CID140751941
Molecular FormulaC18H22N2O3SSi
Molecular Weight374.54 g/mol
Exact Mass374.11
IUPAC Name2-[4-(hydroxymethyl)phenyl]-4-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile
SMILESC[Si](C)(C)CCS(=O)(=O)c1ccnc(-c2ccc(CO)cc2)c1C#N
InChIInChI=1S/C18H22N2O3SSi/c1-25(2,3)11-10-24(22,23)17-8-9-20-18(16(17)12-19)15-6-4-14(13-21)5-7-15/h4-9,21H,10-11,13H2,1-3H3
InChIKeyDFZZBVQTJHYSIE-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)phenyl]-4-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(hydroxymethyl)phenyl]-4-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile (CID 140751941) is 2-[4-(hydroxymethyl)phenyl]-4-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(hydroxymethyl)phenyl]-4-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(hydroxymethyl)phenyl]-4-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile is C[Si](C)(C)CCS(=O)(=O)c1ccnc(-c2ccc(CO)cc2)c1C#N.
What is the InChIKey of 2-[4-(hydroxymethyl)phenyl]-4-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile?
The InChIKey is DFZZBVQTJHYSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3SSi/c1-25(2,3)11-10-24(22,23)17-8-9-20-18(16(17)12-19)15-6-4-14(13-21)5-7-15/h4-9,21H,10-11,13H2,1-3H3.
What are the key properties of 2-[4-(hydroxymethyl)phenyl]-4-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile?
2-[4-(hydroxymethyl)phenyl]-4-(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 2-[4-(hydroxymethyl)phenyl]-4-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile is sourced from PubChem (CID 140751941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).