5-bromo-3-(1-bromo-2-methylsulfonylpropyl)-2-methylthiophene

C9H12Br2O2S2 — CID 104521636

IUPAC5-bromo-3-(1-bromo-2-methylsulfonylpropyl)-2-methylthiophene
SMILESCc1sc(Br)cc1C(Br)C(C)S(C)(=O)=O
InChIInChI=1S/C9H12Br2O2S2/c1-5-7(4-8(10)14-5)9(11)6(2)15(3,12)13/h4,6,9H,1-3H3
InChIKeyNJBJGQYFZYWROR-UHFFFAOYSA-N
MW376.14 g/mol
LogP3.69
Rot. Bonds3

About 5-bromo-3-(1-bromo-2-methylsulfonylpropyl)-2-methylthiophene

5-bromo-3-(1-bromo-2-methylsulfonylpropyl)-2-methylthiophene (PubChem CID 104521636) has the molecular formula C9H12Br2O2S2 and a molecular weight of 376.14 g/mol. Its IUPAC name is 5-bromo-3-(1-bromo-2-methylsulfonylpropyl)-2-methylthiophene.

Molecular Properties

Compound Name5-bromo-3-(1-bromo-2-methylsulfonylpropyl)-2-methylthiophene
PubChem CID104521636
Molecular FormulaC9H12Br2O2S2
Molecular Weight376.14 g/mol
Exact Mass373.86
IUPAC Name5-bromo-3-(1-bromo-2-methylsulfonylpropyl)-2-methylthiophene
SMILESCc1sc(Br)cc1C(Br)C(C)S(C)(=O)=O
InChIInChI=1S/C9H12Br2O2S2/c1-5-7(4-8(10)14-5)9(11)6(2)15(3,12)13/h4,6,9H,1-3H3
InChIKeyNJBJGQYFZYWROR-UHFFFAOYSA-N
XLogP3.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.14
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(1-bromo-2-methylsulfonylpropyl)thiophene
CID 104521556
1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene
CID 105057451
6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 113422371
1-bromo-2-(1-bromo-2-methylsulfonylpropyl)-4,5-diethoxybenzene
CID 104521513
5-bromo-3-[bromo-(5-bromothiophen-3-yl)methyl]-2-methylthiophene
CID 107964861
3-(1-bromo-2-methylpropyl)-2,5-dimethylthiophene
CID 61097945
(5-bromo-2-methylthiophen-3-yl)-(2,5-dibromothiophen-3-yl)methanamine
CID 107961099
1-(5-bromo-2-methylthiophen-3-yl)-2-propylpentan-1-amine
CID 82984366
5-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-2-methylthiophene
CID 81116910
2-(1-bromo-2-methylsulfonylpropyl)-5-tert-butylthiophene
CID 104521704
3-(1-bromo-3,3-difluoro-2-methylbutyl)-2,5-dimethylthiophene
CID 130673620
1-(1-bromo-2-methylsulfonylpropyl)-4-fluoronaphthalene
CID 104521595

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1-bromo-2-methylsulfonylpropyl)-2-methylthiophene?
The IUPAC name of 5-bromo-3-(1-bromo-2-methylsulfonylpropyl)-2-methylthiophene (CID 104521636) is 5-bromo-3-(1-bromo-2-methylsulfonylpropyl)-2-methylthiophene.
What is the SMILES notation for 5-bromo-3-(1-bromo-2-methylsulfonylpropyl)-2-methylthiophene?
The canonical SMILES for 5-bromo-3-(1-bromo-2-methylsulfonylpropyl)-2-methylthiophene is Cc1sc(Br)cc1C(Br)C(C)S(C)(=O)=O.
What is the InChIKey of 5-bromo-3-(1-bromo-2-methylsulfonylpropyl)-2-methylthiophene?
The InChIKey is NJBJGQYFZYWROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2O2S2/c1-5-7(4-8(10)14-5)9(11)6(2)15(3,12)13/h4,6,9H,1-3H3.
What are the key properties of 5-bromo-3-(1-bromo-2-methylsulfonylpropyl)-2-methylthiophene?
5-bromo-3-(1-bromo-2-methylsulfonylpropyl)-2-methylthiophene has a molecular weight of 376.14 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1-bromo-2-methylsulfonylpropyl)-2-methylthiophene is sourced from PubChem (CID 104521636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).