4-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-1-methylpiperidine

C12H19NO2S — CID 143873071

IUPAC4-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-1-methylpiperidine
SMILESC=C/C=C(\C=C)S(=O)(=O)C1CCN(C)CC1
InChIInChI=1S/C12H19NO2S/c1-4-6-11(5-2)16(14,15)12-7-9-13(3)10-8-12/h4-6,12H,1-2,7-10H2,3H3/b11-6+
InChIKeyWIPSRLADJRRPQJ-IZZDOVSWSA-N
MW241.36 g/mol
LogP1.75
Rot. Bonds4

About 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-1-methylpiperidine

4-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-1-methylpiperidine (PubChem CID 143873071) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-1-methylpiperidine.

Molecular Properties

Compound Name4-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-1-methylpiperidine
PubChem CID143873071
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name4-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-1-methylpiperidine
SMILESC=C/C=C(\C=C)S(=O)(=O)C1CCN(C)CC1
InChIInChI=1S/C12H19NO2S/c1-4-6-11(5-2)16(14,15)12-7-9-13(3)10-8-12/h4-6,12H,1-2,7-10H2,3H3/b11-6+
InChIKeyWIPSRLADJRRPQJ-IZZDOVSWSA-N
XLogP1.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-1-methylpiperidine?
The IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-1-methylpiperidine (CID 143873071) is 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-1-methylpiperidine.
What is the SMILES notation for 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-1-methylpiperidine?
The canonical SMILES for 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-1-methylpiperidine is C=C/C=C(\C=C)S(=O)(=O)C1CCN(C)CC1.
What is the InChIKey of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-1-methylpiperidine?
The InChIKey is WIPSRLADJRRPQJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-4-6-11(5-2)16(14,15)12-7-9-13(3)10-8-12/h4-6,12H,1-2,7-10H2,3H3/b11-6+.
What are the key properties of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-1-methylpiperidine?
4-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-1-methylpiperidine has a molecular weight of 241.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-1-methylpiperidine is sourced from PubChem (CID 143873071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).