2-methyl-2-methylsulfonylpropanenitrile

C5H9NO2S — CID 3014848

IUPAC2-methyl-2-methylsulfonylpropanenitrile
SMILESCC(C)(C#N)S(C)(=O)=O
InChIInChI=1S/C5H9NO2S/c1-5(2,4-6)9(3,7)8/h1-3H3
InChIKeyMPXOEOMIERYCLI-UHFFFAOYSA-N
MW147.20 g/mol
LogP0.33
Rot. Bonds1

About 2-methyl-2-methylsulfonylpropanenitrile

2-methyl-2-methylsulfonylpropanenitrile (PubChem CID 3014848) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonylpropanenitrile.

Molecular Properties

Compound Name2-methyl-2-methylsulfonylpropanenitrile
PubChem CID3014848
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name2-methyl-2-methylsulfonylpropanenitrile
SMILESCC(C)(C#N)S(C)(=O)=O
InChIInChI=1S/C5H9NO2S/c1-5(2,4-6)9(3,7)8/h1-3H3
InChIKeyMPXOEOMIERYCLI-UHFFFAOYSA-N
XLogP0.33
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfonylpropanenitrile?
The IUPAC name of 2-methyl-2-methylsulfonylpropanenitrile (CID 3014848) is 2-methyl-2-methylsulfonylpropanenitrile.
What is the SMILES notation for 2-methyl-2-methylsulfonylpropanenitrile?
The canonical SMILES for 2-methyl-2-methylsulfonylpropanenitrile is CC(C)(C#N)S(C)(=O)=O.
What is the InChIKey of 2-methyl-2-methylsulfonylpropanenitrile?
The InChIKey is MPXOEOMIERYCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c1-5(2,4-6)9(3,7)8/h1-3H3.
What are the key properties of 2-methyl-2-methylsulfonylpropanenitrile?
2-methyl-2-methylsulfonylpropanenitrile has a molecular weight of 147.20 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonylpropanenitrile is sourced from PubChem (CID 3014848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).