3-but-3-enyl-1-methylsulfonylpiperidine

C10H19NO2S — CID 115410439

IUPAC3-but-3-enyl-1-methylsulfonylpiperidine
SMILESC=CCCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C10H19NO2S/c1-3-4-6-10-7-5-8-11(9-10)14(2,12)13/h3,10H,1,4-9H2,2H3
InChIKeyDXTWACVHNIEUQG-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.62
Rot. Bonds4

About 3-but-3-enyl-1-methylsulfonylpiperidine

3-but-3-enyl-1-methylsulfonylpiperidine (PubChem CID 115410439) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 3-but-3-enyl-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3-but-3-enyl-1-methylsulfonylpiperidine
PubChem CID115410439
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name3-but-3-enyl-1-methylsulfonylpiperidine
SMILESC=CCCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C10H19NO2S/c1-3-4-6-10-7-5-8-11(9-10)14(2,12)13/h3,10H,1,4-9H2,2H3
InChIKeyDXTWACVHNIEUQG-UHFFFAOYSA-N
XLogP1.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-1-methylsulfonylpiperidine?
The IUPAC name of 3-but-3-enyl-1-methylsulfonylpiperidine (CID 115410439) is 3-but-3-enyl-1-methylsulfonylpiperidine.
What is the SMILES notation for 3-but-3-enyl-1-methylsulfonylpiperidine?
The canonical SMILES for 3-but-3-enyl-1-methylsulfonylpiperidine is C=CCCC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-but-3-enyl-1-methylsulfonylpiperidine?
The InChIKey is DXTWACVHNIEUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-3-4-6-10-7-5-8-11(9-10)14(2,12)13/h3,10H,1,4-9H2,2H3.
What are the key properties of 3-but-3-enyl-1-methylsulfonylpiperidine?
3-but-3-enyl-1-methylsulfonylpiperidine has a molecular weight of 217.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-1-methylsulfonylpiperidine is sourced from PubChem (CID 115410439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).