ethane;4-[(2E,4Z)-hepta-2,4,6-trienyl]-1-methylsulfonylpiperidine

C15H27NO2S — CID 143137140

IUPACethane;4-[(2E,4Z)-hepta-2,4,6-trienyl]-1-methylsulfonylpiperidine
SMILESC=C/C=C\C=C\CC1CCN(S(C)(=O)=O)CC1.CC
InChIInChI=1S/C13H21NO2S.C2H6/c1-3-4-5-6-7-8-13-9-11-14(12-10-13)17(2,15)16;1-2/h3-7,13H,1,8-12H2,2H3;1-2H3/b5-4-,7-6+;
InChIKeyHFDNWSOUBNNRRX-YLKXMWBMSA-N
MW285.45 g/mol
LogP3.37
Rot. Bonds5

About ethane;4-[(2E,4Z)-hepta-2,4,6-trienyl]-1-methylsulfonylpiperidine

ethane;4-[(2E,4Z)-hepta-2,4,6-trienyl]-1-methylsulfonylpiperidine (PubChem CID 143137140) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is ethane;4-[(2E,4Z)-hepta-2,4,6-trienyl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Nameethane;4-[(2E,4Z)-hepta-2,4,6-trienyl]-1-methylsulfonylpiperidine
PubChem CID143137140
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Nameethane;4-[(2E,4Z)-hepta-2,4,6-trienyl]-1-methylsulfonylpiperidine
SMILESC=C/C=C\C=C\CC1CCN(S(C)(=O)=O)CC1.CC
InChIInChI=1S/C13H21NO2S.C2H6/c1-3-4-5-6-7-8-13-9-11-14(12-10-13)17(2,15)16;1-2/h3-7,13H,1,8-12H2,2H3;1-2H3/b5-4-,7-6+;
InChIKeyHFDNWSOUBNNRRX-YLKXMWBMSA-N
XLogP3.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(2E,4Z)-hepta-2,4,6-trienyl]-1-methylsulfonylpiperidine?
The IUPAC name of ethane;4-[(2E,4Z)-hepta-2,4,6-trienyl]-1-methylsulfonylpiperidine (CID 143137140) is ethane;4-[(2E,4Z)-hepta-2,4,6-trienyl]-1-methylsulfonylpiperidine.
What is the SMILES notation for ethane;4-[(2E,4Z)-hepta-2,4,6-trienyl]-1-methylsulfonylpiperidine?
The canonical SMILES for ethane;4-[(2E,4Z)-hepta-2,4,6-trienyl]-1-methylsulfonylpiperidine is C=C/C=C\C=C\CC1CCN(S(C)(=O)=O)CC1.CC.
What is the InChIKey of ethane;4-[(2E,4Z)-hepta-2,4,6-trienyl]-1-methylsulfonylpiperidine?
The InChIKey is HFDNWSOUBNNRRX-YLKXMWBMSA-N. The full InChI is InChI=1S/C13H21NO2S.C2H6/c1-3-4-5-6-7-8-13-9-11-14(12-10-13)17(2,15)16;1-2/h3-7,13H,1,8-12H2,2H3;1-2H3/b5-4-,7-6+;.
What are the key properties of ethane;4-[(2E,4Z)-hepta-2,4,6-trienyl]-1-methylsulfonylpiperidine?
ethane;4-[(2E,4Z)-hepta-2,4,6-trienyl]-1-methylsulfonylpiperidine has a molecular weight of 285.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(2E,4Z)-hepta-2,4,6-trienyl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 143137140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).