2-ethylsulfonylpenta-2,4-dienenitrile

C7H9NO2S — CID 57251396

IUPAC2-ethylsulfonylpenta-2,4-dienenitrile
SMILESC=CC=C(C#N)S(=O)(=O)CC
InChIInChI=1S/C7H9NO2S/c1-3-5-7(6-8)11(9,10)4-2/h3,5H,1,4H2,2H3
InChIKeyCMSPDGPPYLDIRQ-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.01
Rot. Bonds3

About 2-ethylsulfonylpenta-2,4-dienenitrile

2-ethylsulfonylpenta-2,4-dienenitrile (PubChem CID 57251396) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 2-ethylsulfonylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name2-ethylsulfonylpenta-2,4-dienenitrile
PubChem CID57251396
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name2-ethylsulfonylpenta-2,4-dienenitrile
SMILESC=CC=C(C#N)S(=O)(=O)CC
InChIInChI=1S/C7H9NO2S/c1-3-5-7(6-8)11(9,10)4-2/h3,5H,1,4H2,2H3
InChIKeyCMSPDGPPYLDIRQ-UHFFFAOYSA-N
XLogP1.01
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonylpenta-2,4-dienenitrile?
The IUPAC name of 2-ethylsulfonylpenta-2,4-dienenitrile (CID 57251396) is 2-ethylsulfonylpenta-2,4-dienenitrile.
What is the SMILES notation for 2-ethylsulfonylpenta-2,4-dienenitrile?
The canonical SMILES for 2-ethylsulfonylpenta-2,4-dienenitrile is C=CC=C(C#N)S(=O)(=O)CC.
What is the InChIKey of 2-ethylsulfonylpenta-2,4-dienenitrile?
The InChIKey is CMSPDGPPYLDIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-3-5-7(6-8)11(9,10)4-2/h3,5H,1,4H2,2H3.
What are the key properties of 2-ethylsulfonylpenta-2,4-dienenitrile?
2-ethylsulfonylpenta-2,4-dienenitrile has a molecular weight of 171.22 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonylpenta-2,4-dienenitrile is sourced from PubChem (CID 57251396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).