4-bromo-1-(3-methylsulfonylpropyl)piperidine

C9H18BrNO2S — CID 80679011

IUPAC4-bromo-1-(3-methylsulfonylpropyl)piperidine
SMILESCS(=O)(=O)CCCN1CCC(Br)CC1
InChIInChI=1S/C9H18BrNO2S/c1-14(12,13)8-2-5-11-6-3-9(10)4-7-11/h9H,2-8H2,1H3
InChIKeyHHKYJQWDUPRZGG-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.28
Rot. Bonds4

About 4-bromo-1-(3-methylsulfonylpropyl)piperidine

4-bromo-1-(3-methylsulfonylpropyl)piperidine (PubChem CID 80679011) has the molecular formula C9H18BrNO2S and a molecular weight of 284.22 g/mol. Its IUPAC name is 4-bromo-1-(3-methylsulfonylpropyl)piperidine.

Molecular Properties

Compound Name4-bromo-1-(3-methylsulfonylpropyl)piperidine
PubChem CID80679011
Molecular FormulaC9H18BrNO2S
Molecular Weight284.22 g/mol
Exact Mass283.02
IUPAC Name4-bromo-1-(3-methylsulfonylpropyl)piperidine
SMILESCS(=O)(=O)CCCN1CCC(Br)CC1
InChIInChI=1S/C9H18BrNO2S/c1-14(12,13)8-2-5-11-6-3-9(10)4-7-11/h9H,2-8H2,1H3
InChIKeyHHKYJQWDUPRZGG-UHFFFAOYSA-N
XLogP1.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-methylsulfonylpropyl)piperidine?
The IUPAC name of 4-bromo-1-(3-methylsulfonylpropyl)piperidine (CID 80679011) is 4-bromo-1-(3-methylsulfonylpropyl)piperidine.
What is the SMILES notation for 4-bromo-1-(3-methylsulfonylpropyl)piperidine?
The canonical SMILES for 4-bromo-1-(3-methylsulfonylpropyl)piperidine is CS(=O)(=O)CCCN1CCC(Br)CC1.
What is the InChIKey of 4-bromo-1-(3-methylsulfonylpropyl)piperidine?
The InChIKey is HHKYJQWDUPRZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2S/c1-14(12,13)8-2-5-11-6-3-9(10)4-7-11/h9H,2-8H2,1H3.
What are the key properties of 4-bromo-1-(3-methylsulfonylpropyl)piperidine?
4-bromo-1-(3-methylsulfonylpropyl)piperidine has a molecular weight of 284.22 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-methylsulfonylpropyl)piperidine is sourced from PubChem (CID 80679011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).