1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one

C11H12Br2O3S — CID 107944317

IUPAC1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C11H12Br2O3S/c1-17(15,16)6-2-3-11(14)9-5-4-8(12)7-10(9)13/h4-5,7H,2-3,6H2,1H3
InChIKeyMBWCADMSICQKHT-UHFFFAOYSA-N
MW384.09 g/mol
LogP3.22
Rot. Bonds5

About 1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one

1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one (PubChem CID 107944317) has the molecular formula C11H12Br2O3S and a molecular weight of 384.09 g/mol. Its IUPAC name is 1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one
PubChem CID107944317
Molecular FormulaC11H12Br2O3S
Molecular Weight384.09 g/mol
Exact Mass381.89
IUPAC Name1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C11H12Br2O3S/c1-17(15,16)6-2-3-11(14)9-5-4-8(12)7-10(9)13/h4-5,7H,2-3,6H2,1H3
InChIKeyMBWCADMSICQKHT-UHFFFAOYSA-N
XLogP3.22
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.09
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dibromophenyl)-5-methylhexan-1-one
CID 107944718
1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one
CID 114965038
1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one
CID 107944764
1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one
CID 114974512
1-(2,4-dibromophenyl)pent-4-en-1-one
CID 107944518
1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one
CID 114965163
1-(5-amino-2-bromophenyl)-3-methylsulfonylpropan-1-one
CID 116602931
1-(2-amino-4-bromophenyl)undecan-1-one
CID 116591772
methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
CID 146010769
1-(2,4-dibromophenyl)-2-(3,5-dimethylphenyl)ethanone
CID 107944282
1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one
CID 79859021
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
CID 114907175

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one (CID 107944317) is 1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCCC(=O)c1ccc(Br)cc1Br.
What is the InChIKey of 1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one?
The InChIKey is MBWCADMSICQKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O3S/c1-17(15,16)6-2-3-11(14)9-5-4-8(12)7-10(9)13/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one?
1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one has a molecular weight of 384.09 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 107944317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).