4-bromo-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one

C13H13BrO3S — CID 18385949

IUPAC4-bromo-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one
SMILESCS(=O)c1ccc(C2=C(Br)C(=O)C(C)(C)O2)cc1
InChIInChI=1S/C13H13BrO3S/c1-13(2)12(15)10(14)11(17-13)8-4-6-9(7-5-8)18(3)16/h4-7H,1-3H3
InChIKeyKNUIHBSWGXEERL-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.87
Rot. Bonds2

About 4-bromo-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one

4-bromo-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one (PubChem CID 18385949) has the molecular formula C13H13BrO3S and a molecular weight of 329.22 g/mol. Its IUPAC name is 4-bromo-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one.

Molecular Properties

Compound Name4-bromo-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one
PubChem CID18385949
Molecular FormulaC13H13BrO3S
Molecular Weight329.22 g/mol
Exact Mass327.98
IUPAC Name4-bromo-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one
SMILESCS(=O)c1ccc(C2=C(Br)C(=O)C(C)(C)O2)cc1
InChIInChI=1S/C13H13BrO3S/c1-13(2)12(15)10(14)11(17-13)8-4-6-9(7-5-8)18(3)16/h4-7H,1-3H3
InChIKeyKNUIHBSWGXEERL-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one?
The IUPAC name of 4-bromo-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one (CID 18385949) is 4-bromo-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one.
What is the SMILES notation for 4-bromo-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one?
The canonical SMILES for 4-bromo-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one is CS(=O)c1ccc(C2=C(Br)C(=O)C(C)(C)O2)cc1.
What is the InChIKey of 4-bromo-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one?
The InChIKey is KNUIHBSWGXEERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3S/c1-13(2)12(15)10(14)11(17-13)8-4-6-9(7-5-8)18(3)16/h4-7H,1-3H3.
What are the key properties of 4-bromo-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one?
4-bromo-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one has a molecular weight of 329.22 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one is sourced from PubChem (CID 18385949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).