3-bromo-1-(2-methoxyethylsulfonyl)piperidine

C8H16BrNO3S — CID 80675894

IUPAC3-bromo-1-(2-methoxyethylsulfonyl)piperidine
SMILESCOCCS(=O)(=O)N1CCCC(Br)C1
InChIInChI=1S/C8H16BrNO3S/c1-13-5-6-14(11,12)10-4-2-3-8(9)7-10/h8H,2-7H2,1H3
InChIKeyHCIFFCRAXJBPLX-UHFFFAOYSA-N
MW286.19 g/mol
LogP0.82
Rot. Bonds4

About 3-bromo-1-(2-methoxyethylsulfonyl)piperidine

3-bromo-1-(2-methoxyethylsulfonyl)piperidine (PubChem CID 80675894) has the molecular formula C8H16BrNO3S and a molecular weight of 286.19 g/mol. Its IUPAC name is 3-bromo-1-(2-methoxyethylsulfonyl)piperidine.

Molecular Properties

Compound Name3-bromo-1-(2-methoxyethylsulfonyl)piperidine
PubChem CID80675894
Molecular FormulaC8H16BrNO3S
Molecular Weight286.19 g/mol
Exact Mass285.00
IUPAC Name3-bromo-1-(2-methoxyethylsulfonyl)piperidine
SMILESCOCCS(=O)(=O)N1CCCC(Br)C1
InChIInChI=1S/C8H16BrNO3S/c1-13-5-6-14(11,12)10-4-2-3-8(9)7-10/h8H,2-7H2,1H3
InChIKeyHCIFFCRAXJBPLX-UHFFFAOYSA-N
XLogP0.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 50.82
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-ethoxyethylsulfonyl)piperidine
CID 80677126
3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine
CID 82842490
3-[1-(2-methoxyethylsulfonyl)piperidin-3-yl]butanoic acid
CID 81046421
1-(2-methoxyethylsulfonyl)-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 110335830
4-chloro-1-(2-methoxyethylsulfonyl)piperidine
CID 63396714
1-(2-methoxyethylsulfonyl)piperidine-3,4-dicarboxylic acid
CID 112562206
3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine
CID 80677029
2-[1-(3-methoxypropylsulfonyl)piperidin-3-yl]ethanol
CID 63290285
4-(2-methoxyethylsulfonyl)-2-methylmorpholine
CID 110310083
3-bromo-1-cyclopropylsulfonylpiperidine
CID 80677139
3-bromo-8-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 80667828
1-(2-methoxyethylsulfonyl)piperidine-4-carbaldehyde
CID 63844849

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-methoxyethylsulfonyl)piperidine?
The IUPAC name of 3-bromo-1-(2-methoxyethylsulfonyl)piperidine (CID 80675894) is 3-bromo-1-(2-methoxyethylsulfonyl)piperidine.
What is the SMILES notation for 3-bromo-1-(2-methoxyethylsulfonyl)piperidine?
The canonical SMILES for 3-bromo-1-(2-methoxyethylsulfonyl)piperidine is COCCS(=O)(=O)N1CCCC(Br)C1.
What is the InChIKey of 3-bromo-1-(2-methoxyethylsulfonyl)piperidine?
The InChIKey is HCIFFCRAXJBPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO3S/c1-13-5-6-14(11,12)10-4-2-3-8(9)7-10/h8H,2-7H2,1H3.
What are the key properties of 3-bromo-1-(2-methoxyethylsulfonyl)piperidine?
3-bromo-1-(2-methoxyethylsulfonyl)piperidine has a molecular weight of 286.19 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-methoxyethylsulfonyl)piperidine is sourced from PubChem (CID 80675894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).