4-[(3E)-3-methyl-4-methylsulfonylhexa-1,3,5-trien-2-yl]-1-propylpiperidine

C16H27NO2S — CID 143151000

IUPAC4-[(3E)-3-methyl-4-methylsulfonylhexa-1,3,5-trien-2-yl]-1-propylpiperidine
SMILESC=C/C(=C(/C)C(=C)C1CCN(CCC)CC1)S(C)(=O)=O
InChIInChI=1S/C16H27NO2S/c1-6-10-17-11-8-15(9-12-17)13(3)14(4)16(7-2)20(5,18)19/h7,15H,2-3,6,8-12H2,1,4-5H3/b16-14+
InChIKeyVQBCCOHNBDZWTN-JQIJEIRASA-N
MW297.46 g/mol
LogP3.17
Rot. Bonds6

About 4-[(3E)-3-methyl-4-methylsulfonylhexa-1,3,5-trien-2-yl]-1-propylpiperidine

4-[(3E)-3-methyl-4-methylsulfonylhexa-1,3,5-trien-2-yl]-1-propylpiperidine (PubChem CID 143151000) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 4-[(3E)-3-methyl-4-methylsulfonylhexa-1,3,5-trien-2-yl]-1-propylpiperidine.

Molecular Properties

Compound Name4-[(3E)-3-methyl-4-methylsulfonylhexa-1,3,5-trien-2-yl]-1-propylpiperidine
PubChem CID143151000
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name4-[(3E)-3-methyl-4-methylsulfonylhexa-1,3,5-trien-2-yl]-1-propylpiperidine
SMILESC=C/C(=C(/C)C(=C)C1CCN(CCC)CC1)S(C)(=O)=O
InChIInChI=1S/C16H27NO2S/c1-6-10-17-11-8-15(9-12-17)13(3)14(4)16(7-2)20(5,18)19/h7,15H,2-3,6,8-12H2,1,4-5H3/b16-14+
InChIKeyVQBCCOHNBDZWTN-JQIJEIRASA-N
XLogP3.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.17
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)-3-methyl-4-methylsulfonylhexa-1,3,5-trien-2-yl]-1-propylpiperidine?
The IUPAC name of 4-[(3E)-3-methyl-4-methylsulfonylhexa-1,3,5-trien-2-yl]-1-propylpiperidine (CID 143151000) is 4-[(3E)-3-methyl-4-methylsulfonylhexa-1,3,5-trien-2-yl]-1-propylpiperidine.
What is the SMILES notation for 4-[(3E)-3-methyl-4-methylsulfonylhexa-1,3,5-trien-2-yl]-1-propylpiperidine?
The canonical SMILES for 4-[(3E)-3-methyl-4-methylsulfonylhexa-1,3,5-trien-2-yl]-1-propylpiperidine is C=C/C(=C(/C)C(=C)C1CCN(CCC)CC1)S(C)(=O)=O.
What is the InChIKey of 4-[(3E)-3-methyl-4-methylsulfonylhexa-1,3,5-trien-2-yl]-1-propylpiperidine?
The InChIKey is VQBCCOHNBDZWTN-JQIJEIRASA-N. The full InChI is InChI=1S/C16H27NO2S/c1-6-10-17-11-8-15(9-12-17)13(3)14(4)16(7-2)20(5,18)19/h7,15H,2-3,6,8-12H2,1,4-5H3/b16-14+.
What are the key properties of 4-[(3E)-3-methyl-4-methylsulfonylhexa-1,3,5-trien-2-yl]-1-propylpiperidine?
4-[(3E)-3-methyl-4-methylsulfonylhexa-1,3,5-trien-2-yl]-1-propylpiperidine has a molecular weight of 297.46 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-3-methyl-4-methylsulfonylhexa-1,3,5-trien-2-yl]-1-propylpiperidine is sourced from PubChem (CID 143151000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).