2-ethylsulfonyl-4-methyl-3-oxopentanenitrile

C8H13NO3S — CID 121339450

IUPAC2-ethylsulfonyl-4-methyl-3-oxopentanenitrile
SMILESCCS(=O)(=O)C(C#N)C(=O)C(C)C
InChIInChI=1S/C8H13NO3S/c1-4-13(11,12)7(5-9)8(10)6(2)3/h6-7H,4H2,1-3H3
InChIKeyJWZLCUYYAOEAGS-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.54
Rot. Bonds4

About 2-ethylsulfonyl-4-methyl-3-oxopentanenitrile

2-ethylsulfonyl-4-methyl-3-oxopentanenitrile (PubChem CID 121339450) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 2-ethylsulfonyl-4-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-ethylsulfonyl-4-methyl-3-oxopentanenitrile
PubChem CID121339450
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name2-ethylsulfonyl-4-methyl-3-oxopentanenitrile
SMILESCCS(=O)(=O)C(C#N)C(=O)C(C)C
InChIInChI=1S/C8H13NO3S/c1-4-13(11,12)7(5-9)8(10)6(2)3/h6-7H,4H2,1-3H3
InChIKeyJWZLCUYYAOEAGS-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-ethylsulfonyl-4-methyl-3-oxopentanenitrile?
The IUPAC name of 2-ethylsulfonyl-4-methyl-3-oxopentanenitrile (CID 121339450) is 2-ethylsulfonyl-4-methyl-3-oxopentanenitrile.
What is the SMILES notation for 2-ethylsulfonyl-4-methyl-3-oxopentanenitrile?
The canonical SMILES for 2-ethylsulfonyl-4-methyl-3-oxopentanenitrile is CCS(=O)(=O)C(C#N)C(=O)C(C)C.
What is the InChIKey of 2-ethylsulfonyl-4-methyl-3-oxopentanenitrile?
The InChIKey is JWZLCUYYAOEAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-4-13(11,12)7(5-9)8(10)6(2)3/h6-7H,4H2,1-3H3.
What are the key properties of 2-ethylsulfonyl-4-methyl-3-oxopentanenitrile?
2-ethylsulfonyl-4-methyl-3-oxopentanenitrile 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-ethylsulfonyl-4-methyl-3-oxopentanenitrile is sourced from PubChem (CID 121339450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).