3-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine

C8H16BrNO4S2 — CID 102962709

IUPAC3-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine
SMILESCC1CCN(S(=O)(=O)CS(C)(=O)=O)CC1Br
InChIInChI=1S/C8H16BrNO4S2/c1-7-3-4-10(5-8(7)9)16(13,14)6-15(2,11)12/h7-8H,3-6H2,1-2H3
InChIKeyKCCDIISOFLLOFE-UHFFFAOYSA-N
MW334.26 g/mol
LogP0.42
Rot. Bonds3

About 3-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine

3-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine (PubChem CID 102962709) has the molecular formula C8H16BrNO4S2 and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine.

Molecular Properties

Compound Name3-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine
PubChem CID102962709
Molecular FormulaC8H16BrNO4S2
Molecular Weight334.26 g/mol
Exact Mass332.97
IUPAC Name3-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine
SMILESCC1CCN(S(=O)(=O)CS(C)(=O)=O)CC1Br
InChIInChI=1S/C8H16BrNO4S2/c1-7-3-4-10(5-8(7)9)16(13,14)6-15(2,11)12/h7-8H,3-6H2,1-2H3
InChIKeyKCCDIISOFLLOFE-UHFFFAOYSA-N
XLogP0.42
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine?
The IUPAC name of 3-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine (CID 102962709) is 3-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine.
What is the SMILES notation for 3-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine?
The canonical SMILES for 3-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine is CC1CCN(S(=O)(=O)CS(C)(=O)=O)CC1Br.
What is the InChIKey of 3-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine?
The InChIKey is KCCDIISOFLLOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO4S2/c1-7-3-4-10(5-8(7)9)16(13,14)6-15(2,11)12/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine?
3-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine has a molecular weight of 334.26 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine is sourced from PubChem (CID 102962709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).