2-(2-ethylsulfonylethyl)-2-methyl-3-oxobutanenitrile

C9H15NO3S — CID 65395254

IUPAC2-(2-ethylsulfonylethyl)-2-methyl-3-oxobutanenitrile
SMILESCCS(=O)(=O)CCC(C)(C#N)C(C)=O
InChIInChI=1S/C9H15NO3S/c1-4-14(12,13)6-5-9(3,7-10)8(2)11/h4-6H2,1-3H3
InChIKeyKKIZERVXUVJJQN-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.93
Rot. Bonds5

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

2-(2-ethylsulfonylethyl)-2-methyl-3-oxobutanenitrile (PubChem CID 65395254) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-(2-ethylsulfonylethyl)-2-methyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(2-ethylsulfonylethyl)-2-methyl-3-oxobutanenitrile
PubChem CID65395254
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2-(2-ethylsulfonylethyl)-2-methyl-3-oxobutanenitrile
SMILESCCS(=O)(=O)CCC(C)(C#N)C(C)=O
InChIInChI=1S/C9H15NO3S/c1-4-14(12,13)6-5-9(3,7-10)8(2)11/h4-6H2,1-3H3
InChIKeyKKIZERVXUVJJQN-UHFFFAOYSA-N
XLogP0.93
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylethyl)-2-methyl-3-oxobutanenitrile?
The IUPAC name of 2-(2-ethylsulfonylethyl)-2-methyl-3-oxobutanenitrile (CID 65395254) is 2-(2-ethylsulfonylethyl)-2-methyl-3-oxobutanenitrile.
What is the SMILES notation for 2-(2-ethylsulfonylethyl)-2-methyl-3-oxobutanenitrile?
The canonical SMILES for 2-(2-ethylsulfonylethyl)-2-methyl-3-oxobutanenitrile is CCS(=O)(=O)CCC(C)(C#N)C(C)=O.
What is the InChIKey of 2-(2-ethylsulfonylethyl)-2-methyl-3-oxobutanenitrile?
The InChIKey is KKIZERVXUVJJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-4-14(12,13)6-5-9(3,7-10)8(2)11/h4-6H2,1-3H3.
What are the key properties of 2-(2-ethylsulfonylethyl)-2-methyl-3-oxobutanenitrile?
2-(2-ethylsulfonylethyl)-2-methyl-3-oxobutanenitrile has a molecular weight of 217.29 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylethyl)-2-methyl-3-oxobutanenitrile is sourced from PubChem (CID 65395254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).