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

C11H13BrOS — CID 11459984

IUPAC2-bromo-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccc(C(=O)C(C)(C)Br)cc1
InChIInChI=1S/C11H13BrOS/c1-11(2,12)10(13)8-4-6-9(14-3)7-5-8/h4-7H,1-3H3
InChIKeyKRRFXOJGVZTZAI-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.76
Rot. Bonds3

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

2-bromo-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one (PubChem CID 11459984) has the molecular formula C11H13BrOS and a molecular weight of 273.20 g/mol. Its IUPAC name is 2-bromo-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one
PubChem CID11459984
Molecular FormulaC11H13BrOS
Molecular Weight273.20 g/mol
Exact Mass271.99
IUPAC Name2-bromo-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccc(C(=O)C(C)(C)Br)cc1
InChIInChI=1S/C11H13BrOS/c1-11(2,12)10(13)8-4-6-9(14-3)7-5-8/h4-7H,1-3H3
InChIKeyKRRFXOJGVZTZAI-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one?
The IUPAC name of 2-bromo-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one (CID 11459984) is 2-bromo-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for 2-bromo-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one is CSc1ccc(C(=O)C(C)(C)Br)cc1.
What is the InChIKey of 2-bromo-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one?
The InChIKey is KRRFXOJGVZTZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrOS/c1-11(2,12)10(13)8-4-6-9(14-3)7-5-8/h4-7H,1-3H3.
What are the key properties of 2-bromo-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one?
2-bromo-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one has a molecular weight of 273.20 g/mol, XLogP of 3.76, 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-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 11459984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).