3-bromo-4-methyl-1-(2-propylsulfonylethyl)piperidine

C11H22BrNO2S — CID 106731474

IUPAC3-bromo-4-methyl-1-(2-propylsulfonylethyl)piperidine
SMILESCCCS(=O)(=O)CCN1CCC(C)C(Br)C1
InChIInChI=1S/C11H22BrNO2S/c1-3-7-16(14,15)8-6-13-5-4-10(2)11(12)9-13/h10-11H,3-9H2,1-2H3
InChIKeyPWXMJCRPOQJEEA-UHFFFAOYSA-N
MW312.27 g/mol
LogP1.92
Rot. Bonds5

About 3-bromo-4-methyl-1-(2-propylsulfonylethyl)piperidine

3-bromo-4-methyl-1-(2-propylsulfonylethyl)piperidine (PubChem CID 106731474) has the molecular formula C11H22BrNO2S and a molecular weight of 312.27 g/mol. Its IUPAC name is 3-bromo-4-methyl-1-(2-propylsulfonylethyl)piperidine.

Molecular Properties

Compound Name3-bromo-4-methyl-1-(2-propylsulfonylethyl)piperidine
PubChem CID106731474
Molecular FormulaC11H22BrNO2S
Molecular Weight312.27 g/mol
Exact Mass311.06
IUPAC Name3-bromo-4-methyl-1-(2-propylsulfonylethyl)piperidine
SMILESCCCS(=O)(=O)CCN1CCC(C)C(Br)C1
InChIInChI=1S/C11H22BrNO2S/c1-3-7-16(14,15)8-6-13-5-4-10(2)11(12)9-13/h10-11H,3-9H2,1-2H3
InChIKeyPWXMJCRPOQJEEA-UHFFFAOYSA-N
XLogP1.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(2-propylsulfonylethyl)pyrrolidine
CID 106731132
4-chloro-3-methyl-1-(2-propylsulfonylethyl)piperidine
CID 106731403
4-methyl-1-(2-propylsulfonylethyl)pyrrolidin-3-amine
CID 106728081
1-(2-ethylsulfonylethyl)pyrrolidin-3-ol
CID 62916486
3-bromo-1-(3-fluoropropyl)-4-methylpiperidine
CID 102960408
4-(1-chloroethyl)-1-(2-propylsulfonylethyl)piperidine
CID 106838183
N'-hydroxy-1-(2-propylsulfonylethyl)piperidine-4-carboximidamide
CID 106725369
1-(2-bromoethyl)-4-(2-propylsulfonylethyl)piperazine
CID 106731159
3-propan-2-yl-1-(2-propylsulfonylethyl)piperazine
CID 106732690
2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid
CID 106727680
3-bromo-4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine
CID 106457919
3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid
CID 106727653

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-1-(2-propylsulfonylethyl)piperidine?
The IUPAC name of 3-bromo-4-methyl-1-(2-propylsulfonylethyl)piperidine (CID 106731474) is 3-bromo-4-methyl-1-(2-propylsulfonylethyl)piperidine.
What is the SMILES notation for 3-bromo-4-methyl-1-(2-propylsulfonylethyl)piperidine?
The canonical SMILES for 3-bromo-4-methyl-1-(2-propylsulfonylethyl)piperidine is CCCS(=O)(=O)CCN1CCC(C)C(Br)C1.
What is the InChIKey of 3-bromo-4-methyl-1-(2-propylsulfonylethyl)piperidine?
The InChIKey is PWXMJCRPOQJEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrNO2S/c1-3-7-16(14,15)8-6-13-5-4-10(2)11(12)9-13/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-bromo-4-methyl-1-(2-propylsulfonylethyl)piperidine?
3-bromo-4-methyl-1-(2-propylsulfonylethyl)piperidine has a molecular weight of 312.27 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-1-(2-propylsulfonylethyl)piperidine is sourced from PubChem (CID 106731474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).