2-benzyl-4-bromothiophene

C11H9BrS — CID 59961638

IUPAC2-benzyl-4-bromothiophene
SMILESBrc1csc(Cc2ccccc2)c1
InChIInChI=1S/C11H9BrS/c12-10-7-11(13-8-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKeyCUOOQTDYILOQTA-UHFFFAOYSA-N
MW253.16 g/mol
LogP4.10
Rot. Bonds2

About 2-benzyl-4-bromothiophene

2-benzyl-4-bromothiophene (PubChem CID 59961638) has the molecular formula C11H9BrS and a molecular weight of 253.16 g/mol. Its IUPAC name is 2-benzyl-4-bromothiophene.

Molecular Properties

Compound Name2-benzyl-4-bromothiophene
PubChem CID59961638
Molecular FormulaC11H9BrS
Molecular Weight253.16 g/mol
Exact Mass251.96
IUPAC Name2-benzyl-4-bromothiophene
SMILESBrc1csc(Cc2ccccc2)c1
InChIInChI=1S/C11H9BrS/c12-10-7-11(13-8-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKeyCUOOQTDYILOQTA-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.16
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-bromothiophene?
The IUPAC name of 2-benzyl-4-bromothiophene (CID 59961638) is 2-benzyl-4-bromothiophene.
What is the SMILES notation for 2-benzyl-4-bromothiophene?
The canonical SMILES for 2-benzyl-4-bromothiophene is Brc1csc(Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-4-bromothiophene?
The InChIKey is CUOOQTDYILOQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrS/c12-10-7-11(13-8-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2.
What are the key properties of 2-benzyl-4-bromothiophene?
2-benzyl-4-bromothiophene has a molecular weight of 253.16 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-bromothiophene is sourced from PubChem (CID 59961638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).