3-bromo-2-tert-butyl-4-methoxythiophene

C9H13BrOS — CID 149238212

IUPAC3-bromo-2-tert-butyl-4-methoxythiophene
SMILESCOc1csc(C(C)(C)C)c1Br
InChIInChI=1S/C9H13BrOS/c1-9(2,3)8-7(10)6(11-4)5-12-8/h5H,1-4H3
InChIKeyXLQLZFKNVCYCRL-UHFFFAOYSA-N
MW249.17 g/mol
LogP3.82
Rot. Bonds1

About 3-bromo-2-tert-butyl-4-methoxythiophene

3-bromo-2-tert-butyl-4-methoxythiophene (PubChem CID 149238212) has the molecular formula C9H13BrOS and a molecular weight of 249.17 g/mol. Its IUPAC name is 3-bromo-2-tert-butyl-4-methoxythiophene.

Molecular Properties

Compound Name3-bromo-2-tert-butyl-4-methoxythiophene
PubChem CID149238212
Molecular FormulaC9H13BrOS
Molecular Weight249.17 g/mol
Exact Mass247.99
IUPAC Name3-bromo-2-tert-butyl-4-methoxythiophene
SMILESCOc1csc(C(C)(C)C)c1Br
InChIInChI=1S/C9H13BrOS/c1-9(2,3)8-7(10)6(11-4)5-12-8/h5H,1-4H3
InChIKeyXLQLZFKNVCYCRL-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.17
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-tert-butyl-4-methoxythiophene?
The IUPAC name of 3-bromo-2-tert-butyl-4-methoxythiophene (CID 149238212) is 3-bromo-2-tert-butyl-4-methoxythiophene.
What is the SMILES notation for 3-bromo-2-tert-butyl-4-methoxythiophene?
The canonical SMILES for 3-bromo-2-tert-butyl-4-methoxythiophene is COc1csc(C(C)(C)C)c1Br.
What is the InChIKey of 3-bromo-2-tert-butyl-4-methoxythiophene?
The InChIKey is XLQLZFKNVCYCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrOS/c1-9(2,3)8-7(10)6(11-4)5-12-8/h5H,1-4H3.
What are the key properties of 3-bromo-2-tert-butyl-4-methoxythiophene?
3-bromo-2-tert-butyl-4-methoxythiophene has a molecular weight of 249.17 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-tert-butyl-4-methoxythiophene is sourced from PubChem (CID 149238212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).