1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one

C15H15BrO3S — CID 114965038

IUPAC1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C15H15BrO3S/c1-20(18,19)8-2-3-15(17)13-5-4-12-10-14(16)7-6-11(12)9-13/h4-7,9-10H,2-3,8H2,1H3
InChIKeyDFKFVHCSWZTPPU-UHFFFAOYSA-N
MW355.25 g/mol
LogP3.61
Rot. Bonds5

About 1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one

1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one (PubChem CID 114965038) has the molecular formula C15H15BrO3S and a molecular weight of 355.25 g/mol. Its IUPAC name is 1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one
PubChem CID114965038
Molecular FormulaC15H15BrO3S
Molecular Weight355.25 g/mol
Exact Mass353.99
IUPAC Name1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C15H15BrO3S/c1-20(18,19)8-2-3-15(17)13-5-4-12-10-14(16)7-6-11(12)9-13/h4-7,9-10H,2-3,8H2,1H3
InChIKeyDFKFVHCSWZTPPU-UHFFFAOYSA-N
XLogP3.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(6-bromonaphthalen-2-yl)-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-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one
CID 114965163
1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one
CID 107944317
1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one
CID 114965162
1-(7-bromonaphthalen-2-yl)-3-chloropropan-1-one
CID 14452955
1-(6-bromonaphthalen-2-yl)-3-cyclopropylpropan-1-one
CID 114978147
CID 88938269
CID 88938269
1-(6-bromonaphthalen-2-yl)-3-phenylpropan-1-one
CID 114962828
1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one
CID 105084211
4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
CID 114965085
1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514
1-(6-bromonaphthalen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023893
1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-amine
CID 115821025

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one (CID 114965038) is 1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCCC(=O)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is DFKFVHCSWZTPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO3S/c1-20(18,19)8-2-3-15(17)13-5-4-12-10-14(16)7-6-11(12)9-13/h4-7,9-10H,2-3,8H2,1H3.
What are the key properties of 1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one?
1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 355.25 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 114965038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).