2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene

C12H9Br3O2S2 — CID 61098377

IUPAC2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene
SMILESCS(=O)(=O)c1ccc(C(Br)c2cc(Br)sc2Br)cc1
InChIInChI=1S/C12H9Br3O2S2/c1-19(16,17)8-4-2-7(3-5-8)11(14)9-6-10(13)18-12(9)15/h2-6,11H,1H3
InChIKeyQEHIKBZIYMRYKY-UHFFFAOYSA-N
MW489.05 g/mol
LogP5.16
Rot. Bonds3

About 2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene

2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene (PubChem CID 61098377) has the molecular formula C12H9Br3O2S2 and a molecular weight of 489.05 g/mol. Its IUPAC name is 2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene
PubChem CID61098377
Molecular FormulaC12H9Br3O2S2
Molecular Weight489.05 g/mol
Exact Mass485.76
IUPAC Name2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene
SMILESCS(=O)(=O)c1ccc(C(Br)c2cc(Br)sc2Br)cc1
InChIInChI=1S/C12H9Br3O2S2/c1-19(16,17)8-4-2-7(3-5-8)11(14)9-6-10(13)18-12(9)15/h2-6,11H,1H3
InChIKeyQEHIKBZIYMRYKY-UHFFFAOYSA-N
XLogP5.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.05
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene (CID 61098377) is 2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene is CS(=O)(=O)c1ccc(C(Br)c2cc(Br)sc2Br)cc1.
What is the InChIKey of 2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene?
The InChIKey is QEHIKBZIYMRYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br3O2S2/c1-19(16,17)8-4-2-7(3-5-8)11(14)9-6-10(13)18-12(9)15/h2-6,11H,1H3.
What are the key properties of 2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene?
2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene has a molecular weight of 489.05 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene is sourced from PubChem (CID 61098377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).