2-methyl-2-(2-methylsulfonylethyl)-3-oxobutanenitrile

C8H13NO3S — CID 65392762

IUPAC2-methyl-2-(2-methylsulfonylethyl)-3-oxobutanenitrile
SMILESCC(=O)C(C)(C#N)CCS(C)(=O)=O
InChIInChI=1S/C8H13NO3S/c1-7(10)8(2,6-9)4-5-13(3,11)12/h4-5H2,1-3H3
InChIKeyOLGWDFWTEYVXBI-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.54
Rot. Bonds4

About 2-methyl-2-(2-methylsulfonylethyl)-3-oxobutanenitrile

2-methyl-2-(2-methylsulfonylethyl)-3-oxobutanenitrile (PubChem CID 65392762) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 2-methyl-2-(2-methylsulfonylethyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-methyl-2-(2-methylsulfonylethyl)-3-oxobutanenitrile
PubChem CID65392762
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name2-methyl-2-(2-methylsulfonylethyl)-3-oxobutanenitrile
SMILESCC(=O)C(C)(C#N)CCS(C)(=O)=O
InChIInChI=1S/C8H13NO3S/c1-7(10)8(2,6-9)4-5-13(3,11)12/h4-5H2,1-3H3
InChIKeyOLGWDFWTEYVXBI-UHFFFAOYSA-N
XLogP0.54
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylsulfonylethyl)-3-oxobutanenitrile?
The IUPAC name of 2-methyl-2-(2-methylsulfonylethyl)-3-oxobutanenitrile (CID 65392762) is 2-methyl-2-(2-methylsulfonylethyl)-3-oxobutanenitrile.
What is the SMILES notation for 2-methyl-2-(2-methylsulfonylethyl)-3-oxobutanenitrile?
The canonical SMILES for 2-methyl-2-(2-methylsulfonylethyl)-3-oxobutanenitrile is CC(=O)C(C)(C#N)CCS(C)(=O)=O.
What is the InChIKey of 2-methyl-2-(2-methylsulfonylethyl)-3-oxobutanenitrile?
The InChIKey is OLGWDFWTEYVXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-7(10)8(2,6-9)4-5-13(3,11)12/h4-5H2,1-3H3.
What are the key properties of 2-methyl-2-(2-methylsulfonylethyl)-3-oxobutanenitrile?
2-methyl-2-(2-methylsulfonylethyl)-3-oxobutanenitrile has a molecular weight of 203.26 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylsulfonylethyl)-3-oxobutanenitrile is sourced from PubChem (CID 65392762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).