2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile

C11H16N2O2S — CID 71359992

IUPAC2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile
SMILESCS(=O)(=O)C(C#N)=CC=CN1CCCCC1
InChIInChI=1S/C11H16N2O2S/c1-16(14,15)11(10-12)6-5-9-13-7-3-2-4-8-13/h5-6,9H,2-4,7-8H2,1H3
InChIKeyPWYZRCSEOJENRN-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.44
Rot. Bonds3

About 2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile

2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile (PubChem CID 71359992) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile
PubChem CID71359992
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile
SMILESCS(=O)(=O)C(C#N)=CC=CN1CCCCC1
InChIInChI=1S/C11H16N2O2S/c1-16(14,15)11(10-12)6-5-9-13-7-3-2-4-8-13/h5-6,9H,2-4,7-8H2,1H3
InChIKeyPWYZRCSEOJENRN-UHFFFAOYSA-N
XLogP1.44
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile?
The IUPAC name of 2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile (CID 71359992) is 2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile.
What is the SMILES notation for 2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile?
The canonical SMILES for 2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile is CS(=O)(=O)C(C#N)=CC=CN1CCCCC1.
What is the InChIKey of 2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile?
The InChIKey is PWYZRCSEOJENRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-16(14,15)11(10-12)6-5-9-13-7-3-2-4-8-13/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile?
2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile has a molecular weight of 240.33 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile is sourced from PubChem (CID 71359992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).