2-tert-butyl-4-methylsulfonylpyridine-3-carbonitrile

C11H14N2O2S — CID 59589296

IUPAC2-tert-butyl-4-methylsulfonylpyridine-3-carbonitrile
SMILESCC(C)(C)c1nccc(S(C)(=O)=O)c1C#N
InChIInChI=1S/C11H14N2O2S/c1-11(2,3)10-8(7-12)9(5-6-13-10)16(4,14)15/h5-6H,1-4H3
InChIKeyIEVQCBMTUUKACU-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.65
Rot. Bonds1

About 2-tert-butyl-4-methylsulfonylpyridine-3-carbonitrile

2-tert-butyl-4-methylsulfonylpyridine-3-carbonitrile (PubChem CID 59589296) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-tert-butyl-4-methylsulfonylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-4-methylsulfonylpyridine-3-carbonitrile
PubChem CID59589296
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name2-tert-butyl-4-methylsulfonylpyridine-3-carbonitrile
SMILESCC(C)(C)c1nccc(S(C)(=O)=O)c1C#N
InChIInChI=1S/C11H14N2O2S/c1-11(2,3)10-8(7-12)9(5-6-13-10)16(4,14)15/h5-6H,1-4H3
InChIKeyIEVQCBMTUUKACU-UHFFFAOYSA-N
XLogP1.65
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methylsulfonylpyridine-3-carbonitrile?
The IUPAC name of 2-tert-butyl-4-methylsulfonylpyridine-3-carbonitrile (CID 59589296) is 2-tert-butyl-4-methylsulfonylpyridine-3-carbonitrile.
What is the SMILES notation for 2-tert-butyl-4-methylsulfonylpyridine-3-carbonitrile?
The canonical SMILES for 2-tert-butyl-4-methylsulfonylpyridine-3-carbonitrile is CC(C)(C)c1nccc(S(C)(=O)=O)c1C#N.
What is the InChIKey of 2-tert-butyl-4-methylsulfonylpyridine-3-carbonitrile?
The InChIKey is IEVQCBMTUUKACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-11(2,3)10-8(7-12)9(5-6-13-10)16(4,14)15/h5-6H,1-4H3.
What are the key properties of 2-tert-butyl-4-methylsulfonylpyridine-3-carbonitrile?
2-tert-butyl-4-methylsulfonylpyridine-3-carbonitrile has a molecular weight of 238.31 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methylsulfonylpyridine-3-carbonitrile is sourced from PubChem (CID 59589296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).