1-bromo-2-methylsulfonylcyclohexane

C7H13BrO2S — CID 21436455

IUPAC1-bromo-2-methylsulfonylcyclohexane
SMILESCS(=O)(=O)C1CCCCC1Br
InChIInChI=1S/C7H13BrO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h6-7H,2-5H2,1H3
InChIKeyUOXYNCDQUYPYRY-UHFFFAOYSA-N
MW241.15 g/mol
LogP1.74
Rot. Bonds1

About 1-bromo-2-methylsulfonylcyclohexane

1-bromo-2-methylsulfonylcyclohexane (PubChem CID 21436455) has the molecular formula C7H13BrO2S and a molecular weight of 241.15 g/mol. Its IUPAC name is 1-bromo-2-methylsulfonylcyclohexane.

Molecular Properties

Compound Name1-bromo-2-methylsulfonylcyclohexane
PubChem CID21436455
Molecular FormulaC7H13BrO2S
Molecular Weight241.15 g/mol
Exact Mass239.98
IUPAC Name1-bromo-2-methylsulfonylcyclohexane
SMILESCS(=O)(=O)C1CCCCC1Br
InChIInChI=1S/C7H13BrO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h6-7H,2-5H2,1H3
InChIKeyUOXYNCDQUYPYRY-UHFFFAOYSA-N
XLogP1.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.15
LogP ≤ 51.74
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

trans-(1R,2R)-1-fluoro-2-methylsulfonylcyclohexane
CID 15122106
2-methylsulfonylcyclohexan-1-amine;hydrochloride
CID 122199419
2-methylsulfonylcyclopentane-1-thiol
CID 65046652
N-cyclopentyl-2-methylsulfonylcyclohexan-1-amine
CID 115910643
cis-(1R,2S)-N-methyl-2-methylsulfonylcyclopentan-1-amine
CID 94586193
1,2-dibromocyclodecane
CID 73175476
1,2-dibromocyclododecane
CID 13111000
cis-(1R,2S)-1-methyl-2-methylsulfonylcyclopropane
CID 89002807
2,2-dimethyl-6-methylsulfonylcyclohexan-1-amine
CID 79847216
4-[methyl-(2-methylsulfonylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673871
2-bromo-N-(dimethylsulfamoyl)-N-methylcyclohexan-1-amine
CID 102638612
2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine
CID 64675519

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methylsulfonylcyclohexane?
The IUPAC name of 1-bromo-2-methylsulfonylcyclohexane (CID 21436455) is 1-bromo-2-methylsulfonylcyclohexane.
What is the SMILES notation for 1-bromo-2-methylsulfonylcyclohexane?
The canonical SMILES for 1-bromo-2-methylsulfonylcyclohexane is CS(=O)(=O)C1CCCCC1Br.
What is the InChIKey of 1-bromo-2-methylsulfonylcyclohexane?
The InChIKey is UOXYNCDQUYPYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h6-7H,2-5H2,1H3.
What are the key properties of 1-bromo-2-methylsulfonylcyclohexane?
1-bromo-2-methylsulfonylcyclohexane has a molecular weight of 241.15 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methylsulfonylcyclohexane is sourced from PubChem (CID 21436455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).