1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one

C11H12Br2OS — CID 131405770

IUPAC1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one
SMILESCSc1cc(CC(=O)CBr)ccc1CBr
InChIInChI=1S/C11H12Br2OS/c1-15-11-5-8(4-10(14)7-13)2-3-9(11)6-12/h2-3,5H,4,6-7H2,1H3
InChIKeyOTZDHGKPICELOM-UHFFFAOYSA-N
MW352.09 g/mol
LogP3.81
Rot. Bonds5

About 1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one

1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one (PubChem CID 131405770) has the molecular formula C11H12Br2OS and a molecular weight of 352.09 g/mol. Its IUPAC name is 1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one
PubChem CID131405770
Molecular FormulaC11H12Br2OS
Molecular Weight352.09 g/mol
Exact Mass349.90
IUPAC Name1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one
SMILESCSc1cc(CC(=O)CBr)ccc1CBr
InChIInChI=1S/C11H12Br2OS/c1-15-11-5-8(4-10(14)7-13)2-3-9(11)6-12/h2-3,5H,4,6-7H2,1H3
InChIKeyOTZDHGKPICELOM-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.09
LogP ≤ 53.81
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 1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one (CID 131405770) is 1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one is CSc1cc(CC(=O)CBr)ccc1CBr.
What is the InChIKey of 1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one?
The InChIKey is OTZDHGKPICELOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2OS/c1-15-11-5-8(4-10(14)7-13)2-3-9(11)6-12/h2-3,5H,4,6-7H2,1H3.
What are the key properties of 1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one?
1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one has a molecular weight of 352.09 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one is sourced from PubChem (CID 131405770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).