2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one

C11H13BrO2S — CID 54102066

IUPAC2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one
SMILESCS(=O)c1ccc(C(=O)C(C)(C)Br)cc1
InChIInChI=1S/C11H13BrO2S/c1-11(2,12)10(13)8-4-6-9(7-5-8)15(3)14/h4-7H,1-3H3
InChIKeyNBEKQYZCMOSHRK-UHFFFAOYSA-N
MW289.19 g/mol
LogP2.78
Rot. Bonds3

About 2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one

2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one (PubChem CID 54102066) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is 2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one
PubChem CID54102066
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Name2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one
SMILESCS(=O)c1ccc(C(=O)C(C)(C)Br)cc1
InChIInChI=1S/C11H13BrO2S/c1-11(2,12)10(13)8-4-6-9(7-5-8)15(3)14/h4-7H,1-3H3
InChIKeyNBEKQYZCMOSHRK-UHFFFAOYSA-N
XLogP2.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 52.78
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

2-bromo-1-(4-fluorophenyl)-2-methylpropan-1-one
CID 13113175
1-(4-aminophenyl)-2-bromo-2-methylpropan-1-one
CID 69226000
2-[bis(2-methoxyethyl)amino]-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one
CID 67924003
potassium 4-methylsulfinylbenzoate
CID 158029868
methyl 4-methylsulfinylbenzoate
CID 14089753
(3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate
CID 94867556
2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane
CID 90692980
1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one
CID 159038478
1-bromo-4-methylsulfinylbenzene
CID 3013958
4-chloro-3-(4-methylsulfinylphenyl)benzoic acid
CID 68553754
2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid
CID 70464534
CID 123682153
CID 123682153

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one?
The IUPAC name of 2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one (CID 54102066) is 2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one?
The canonical SMILES for 2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one is CS(=O)c1ccc(C(=O)C(C)(C)Br)cc1.
What is the InChIKey of 2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one?
The InChIKey is NBEKQYZCMOSHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-11(2,12)10(13)8-4-6-9(7-5-8)15(3)14/h4-7H,1-3H3.
What are the key properties of 2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one?
2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one has a molecular weight of 289.19 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one is sourced from PubChem (CID 54102066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).