(2E)-2-ethylsulfonylpenta-2,4-dienenitrile

C7H9NO2S — CID 20552582

IUPAC(2E)-2-ethylsulfonylpenta-2,4-dienenitrile
SMILESC=C/C=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/b7-5+
InChIKeyCMSPDGPPYLDIRQ-FNORWQNLSA-N
MW171.22 g/mol
LogP1.01
Rot. Bonds3

About (2E)-2-ethylsulfonylpenta-2,4-dienenitrile

(2E)-2-ethylsulfonylpenta-2,4-dienenitrile (PubChem CID 20552582) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is (2E)-2-ethylsulfonylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-2-ethylsulfonylpenta-2,4-dienenitrile
PubChem CID20552582
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name(2E)-2-ethylsulfonylpenta-2,4-dienenitrile
SMILESC=C/C=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/b7-5+
InChIKeyCMSPDGPPYLDIRQ-FNORWQNLSA-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 (2E)-2-ethylsulfonylpenta-2,4-dienenitrile?
The IUPAC name of (2E)-2-ethylsulfonylpenta-2,4-dienenitrile (CID 20552582) is (2E)-2-ethylsulfonylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E)-2-ethylsulfonylpenta-2,4-dienenitrile?
The canonical SMILES for (2E)-2-ethylsulfonylpenta-2,4-dienenitrile is C=C/C=C(\C#N)S(=O)(=O)CC.
What is the InChIKey of (2E)-2-ethylsulfonylpenta-2,4-dienenitrile?
The InChIKey is CMSPDGPPYLDIRQ-FNORWQNLSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-3-5-7(6-8)11(9,10)4-2/h3,5H,1,4H2,2H3/b7-5+.
What are the key properties of (2E)-2-ethylsulfonylpenta-2,4-dienenitrile?
(2E)-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 (2E)-2-ethylsulfonylpenta-2,4-dienenitrile is sourced from PubChem (CID 20552582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).