2-cyclohexylsulfonyl-3-methylbutanenitrile

C11H19NO2S — CID 117037819

IUPAC2-cyclohexylsulfonyl-3-methylbutanenitrile
SMILESCC(C)C(C#N)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C11H19NO2S/c1-9(2)11(8-12)15(13,14)10-6-4-3-5-7-10/h9-11H,3-7H2,1-2H3
InChIKeyQQUIZLUFFKHBON-UHFFFAOYSA-N
MW229.34 g/mol
LogP2.28
Rot. Bonds3

About 2-cyclohexylsulfonyl-3-methylbutanenitrile

2-cyclohexylsulfonyl-3-methylbutanenitrile (PubChem CID 117037819) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 2-cyclohexylsulfonyl-3-methylbutanenitrile.

Molecular Properties

Compound Name2-cyclohexylsulfonyl-3-methylbutanenitrile
PubChem CID117037819
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name2-cyclohexylsulfonyl-3-methylbutanenitrile
SMILESCC(C)C(C#N)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C11H19NO2S/c1-9(2)11(8-12)15(13,14)10-6-4-3-5-7-10/h9-11H,3-7H2,1-2H3
InChIKeyQQUIZLUFFKHBON-UHFFFAOYSA-N
XLogP2.28
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfonyl-3-methylbutanenitrile?
The IUPAC name of 2-cyclohexylsulfonyl-3-methylbutanenitrile (CID 117037819) is 2-cyclohexylsulfonyl-3-methylbutanenitrile.
What is the SMILES notation for 2-cyclohexylsulfonyl-3-methylbutanenitrile?
The canonical SMILES for 2-cyclohexylsulfonyl-3-methylbutanenitrile is CC(C)C(C#N)S(=O)(=O)C1CCCCC1.
What is the InChIKey of 2-cyclohexylsulfonyl-3-methylbutanenitrile?
The InChIKey is QQUIZLUFFKHBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-9(2)11(8-12)15(13,14)10-6-4-3-5-7-10/h9-11H,3-7H2,1-2H3.
What are the key properties of 2-cyclohexylsulfonyl-3-methylbutanenitrile?
2-cyclohexylsulfonyl-3-methylbutanenitrile has a molecular weight of 229.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfonyl-3-methylbutanenitrile is sourced from PubChem (CID 117037819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).