4-bromo-3,3-dimethyl-1-methylsulfonylpiperidine

C8H16BrNO2S — CID 130533745

IUPAC4-bromo-3,3-dimethyl-1-methylsulfonylpiperidine
SMILESCC1(C)CN(S(C)(=O)=O)CCC1Br
InChIInChI=1S/C8H16BrNO2S/c1-8(2)6-10(13(3,11)12)5-4-7(8)9/h7H,4-6H2,1-3H3
InChIKeyMJCDJRQWADIZPD-UHFFFAOYSA-N
MW270.19 g/mol
LogP1.44
Rot. Bonds1

About 4-bromo-3,3-dimethyl-1-methylsulfonylpiperidine

4-bromo-3,3-dimethyl-1-methylsulfonylpiperidine (PubChem CID 130533745) has the molecular formula C8H16BrNO2S and a molecular weight of 270.19 g/mol. Its IUPAC name is 4-bromo-3,3-dimethyl-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-bromo-3,3-dimethyl-1-methylsulfonylpiperidine
PubChem CID130533745
Molecular FormulaC8H16BrNO2S
Molecular Weight270.19 g/mol
Exact Mass269.01
IUPAC Name4-bromo-3,3-dimethyl-1-methylsulfonylpiperidine
SMILESCC1(C)CN(S(C)(=O)=O)CCC1Br
InChIInChI=1S/C8H16BrNO2S/c1-8(2)6-10(13(3,11)12)5-4-7(8)9/h7H,4-6H2,1-3H3
InChIKeyMJCDJRQWADIZPD-UHFFFAOYSA-N
XLogP1.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-methylsulfonylpiperidin-4-amine
CID 115269791
4-(1-methylcyclopropyl)-1-methylsulfonylpiperidine
CID 58054117
4-bromo-1-methylsulfonylpiperidin-3-ol
CID 13042967
1-methylsulfonylpiperidine-4-thiol
CID 130490648
1-methylsulfonylpyrrolidin-3-ol
CID 20745843
(3R)-1-methylsulfonylpyrrolidin-3-ol
CID 78998740
N,2,2-trimethyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclopentan-1-amine
CID 79855030
4-methylsulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine
CID 165463206
1-cyclobutylsulfonyl-3,3-dimethylpiperidin-4-amine
CID 115276642
1-(azepan-1-ylsulfonyl)-3,3-dimethylpiperidin-4-amine
CID 120779565
4-deuterio-1-methylsulfonylpiperidin-4-amine;hydrochloride
CID 162383208
(3S)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride
CID 66672546

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,3-dimethyl-1-methylsulfonylpiperidine?
The IUPAC name of 4-bromo-3,3-dimethyl-1-methylsulfonylpiperidine (CID 130533745) is 4-bromo-3,3-dimethyl-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-bromo-3,3-dimethyl-1-methylsulfonylpiperidine?
The canonical SMILES for 4-bromo-3,3-dimethyl-1-methylsulfonylpiperidine is CC1(C)CN(S(C)(=O)=O)CCC1Br.
What is the InChIKey of 4-bromo-3,3-dimethyl-1-methylsulfonylpiperidine?
The InChIKey is MJCDJRQWADIZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO2S/c1-8(2)6-10(13(3,11)12)5-4-7(8)9/h7H,4-6H2,1-3H3.
What are the key properties of 4-bromo-3,3-dimethyl-1-methylsulfonylpiperidine?
4-bromo-3,3-dimethyl-1-methylsulfonylpiperidine has a molecular weight of 270.19 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,3-dimethyl-1-methylsulfonylpiperidine is sourced from PubChem (CID 130533745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).