2-ethylsulfonyl-3-oxobutanenitrile

C6H9NO3S — CID 121343200

IUPAC2-ethylsulfonyl-3-oxobutanenitrile
SMILESCCS(=O)(=O)C(C#N)C(C)=O
InChIInChI=1S/C6H9NO3S/c1-3-11(9,10)6(4-7)5(2)8/h6H,3H2,1-2H3
InChIKeyUBOKWZSMEKJRKK-UHFFFAOYSA-N
MW175.21 g/mol
LogP-0.10
Rot. Bonds3

About 2-ethylsulfonyl-3-oxobutanenitrile

2-ethylsulfonyl-3-oxobutanenitrile (PubChem CID 121343200) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is 2-ethylsulfonyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-ethylsulfonyl-3-oxobutanenitrile
PubChem CID121343200
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Name2-ethylsulfonyl-3-oxobutanenitrile
SMILESCCS(=O)(=O)C(C#N)C(C)=O
InChIInChI=1S/C6H9NO3S/c1-3-11(9,10)6(4-7)5(2)8/h6H,3H2,1-2H3
InChIKeyUBOKWZSMEKJRKK-UHFFFAOYSA-N
XLogP-0.10
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-3-oxobutanenitrile?
The IUPAC name of 2-ethylsulfonyl-3-oxobutanenitrile (CID 121343200) is 2-ethylsulfonyl-3-oxobutanenitrile.
What is the SMILES notation for 2-ethylsulfonyl-3-oxobutanenitrile?
The canonical SMILES for 2-ethylsulfonyl-3-oxobutanenitrile is CCS(=O)(=O)C(C#N)C(C)=O.
What is the InChIKey of 2-ethylsulfonyl-3-oxobutanenitrile?
The InChIKey is UBOKWZSMEKJRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S/c1-3-11(9,10)6(4-7)5(2)8/h6H,3H2,1-2H3.
What are the key properties of 2-ethylsulfonyl-3-oxobutanenitrile?
2-ethylsulfonyl-3-oxobutanenitrile has a molecular weight of 175.21 g/mol, XLogP of -0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-3-oxobutanenitrile is sourced from PubChem (CID 121343200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).