2,2,4-trimethyl-4-methylsulfonylpentanenitrile

C9H17NO2S — CID 155069914

IUPAC2,2,4-trimethyl-4-methylsulfonylpentanenitrile
SMILESCC(C)(C#N)CC(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H17NO2S/c1-8(2,7-10)6-9(3,4)13(5,11)12/h6H2,1-5H3
InChIKeyIMPJAJQLAYIKKX-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.75
Rot. Bonds3

About 2,2,4-trimethyl-4-methylsulfonylpentanenitrile

2,2,4-trimethyl-4-methylsulfonylpentanenitrile (PubChem CID 155069914) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-methylsulfonylpentanenitrile.

Molecular Properties

Compound Name2,2,4-trimethyl-4-methylsulfonylpentanenitrile
PubChem CID155069914
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2,2,4-trimethyl-4-methylsulfonylpentanenitrile
SMILESCC(C)(C#N)CC(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H17NO2S/c1-8(2,7-10)6-9(3,4)13(5,11)12/h6H2,1-5H3
InChIKeyIMPJAJQLAYIKKX-UHFFFAOYSA-N
XLogP1.75
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-methylsulfonylpentanenitrile?
The IUPAC name of 2,2,4-trimethyl-4-methylsulfonylpentanenitrile (CID 155069914) is 2,2,4-trimethyl-4-methylsulfonylpentanenitrile.
What is the SMILES notation for 2,2,4-trimethyl-4-methylsulfonylpentanenitrile?
The canonical SMILES for 2,2,4-trimethyl-4-methylsulfonylpentanenitrile is CC(C)(C#N)CC(C)(C)S(C)(=O)=O.
What is the InChIKey of 2,2,4-trimethyl-4-methylsulfonylpentanenitrile?
The InChIKey is IMPJAJQLAYIKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-8(2,7-10)6-9(3,4)13(5,11)12/h6H2,1-5H3.
What are the key properties of 2,2,4-trimethyl-4-methylsulfonylpentanenitrile?
2,2,4-trimethyl-4-methylsulfonylpentanenitrile has a molecular weight of 203.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-methylsulfonylpentanenitrile is sourced from PubChem (CID 155069914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).