3-(benzenesulfinyl)-4-bromo-5,5-dimethylfuran-2-one

C12H11BrO3S — CID 11438433

IUPAC3-(benzenesulfinyl)-4-bromo-5,5-dimethylfuran-2-one
SMILESCC1(C)OC(=O)C(S(=O)c2ccccc2)=C1Br
InChIInChI=1S/C12H11BrO3S/c1-12(2)10(13)9(11(14)16-12)17(15)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyWLFBVCZKQSWWBZ-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.74
Rot. Bonds2

About 3-(benzenesulfinyl)-4-bromo-5,5-dimethylfuran-2-one

3-(benzenesulfinyl)-4-bromo-5,5-dimethylfuran-2-one (PubChem CID 11438433) has the molecular formula C12H11BrO3S and a molecular weight of 315.19 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-4-bromo-5,5-dimethylfuran-2-one.

Molecular Properties

Compound Name3-(benzenesulfinyl)-4-bromo-5,5-dimethylfuran-2-one
PubChem CID11438433
Molecular FormulaC12H11BrO3S
Molecular Weight315.19 g/mol
Exact Mass313.96
IUPAC Name3-(benzenesulfinyl)-4-bromo-5,5-dimethylfuran-2-one
SMILESCC1(C)OC(=O)C(S(=O)c2ccccc2)=C1Br
InChIInChI=1S/C12H11BrO3S/c1-12(2)10(13)9(11(14)16-12)17(15)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyWLFBVCZKQSWWBZ-UHFFFAOYSA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(benzenesulfinyl)-4-bromo-5,5-dimethylfuran-2-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

4-(4-Fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one
CID 10537890
5,5-Dimethyl-4-(phenylsulfanyl)furan-2(5H)-one
CID 336047
Methyl 2-(benzenesulfinyl)-4-methylpenta-2,3-dienoate
CID 5326167
1,1-Dimethyl-2-(phenylthio)-2,3-butadienyl acetate
CID 373326
2(5H)-Furanone, 5-methyl-4-(phenylthio)-
CID 10536283
dimethyl (E)-2-(benzenesulfinyl)but-2-enedioate
CID 11097538
methyl (Z)-2,3-dibromo-4-oxo-4-phenylsulfanylbut-2-enoate
CID 11463115
(2-Methyl-3-phenylsulfanylbut-3-en-2-yl) acetate
CID 11715634
2-Acetoxy-2-methyl-1-phenylsulfinylbut-3-ene
CID 12436058
3-Bromo-2,2,5,5-tetramethyl-4-phenylsulfanylfuran
CID 13171793
Methyl 2-cyclopropylidene-2-(phenylsulfinyl)acetate
CID 129855472
Methyl 2-(benzenesulfinyl)-3-methylbut-2-enoate
CID 335001

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)-4-bromo-5,5-dimethylfuran-2-one?
The IUPAC name of 3-(benzenesulfinyl)-4-bromo-5,5-dimethylfuran-2-one (CID 11438433) is 3-(benzenesulfinyl)-4-bromo-5,5-dimethylfuran-2-one.
What is the SMILES notation for 3-(benzenesulfinyl)-4-bromo-5,5-dimethylfuran-2-one?
The canonical SMILES for 3-(benzenesulfinyl)-4-bromo-5,5-dimethylfuran-2-one is CC1(C)OC(=O)C(S(=O)c2ccccc2)=C1Br.
What is the InChIKey of 3-(benzenesulfinyl)-4-bromo-5,5-dimethylfuran-2-one?
The InChIKey is WLFBVCZKQSWWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3S/c1-12(2)10(13)9(11(14)16-12)17(15)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of 3-(benzenesulfinyl)-4-bromo-5,5-dimethylfuran-2-one?
3-(benzenesulfinyl)-4-bromo-5,5-dimethylfuran-2-one has a molecular weight of 315.19 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-4-bromo-5,5-dimethylfuran-2-one is sourced from PubChem (CID 11438433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).