2-[bromo(thiophen-2-yl)methyl]-1-benzothiophene

C13H9BrS2 — CID 63442235

IUPAC2-[bromo(thiophen-2-yl)methyl]-1-benzothiophene
SMILESBrC(c1cccs1)c1cc2ccccc2s1
InChIInChI=1S/C13H9BrS2/c14-13(11-6-3-7-15-11)12-8-9-4-1-2-5-10(9)16-12/h1-8,13H
InChIKeyVMCFZHPPBZOVOG-UHFFFAOYSA-N
MW309.25 g/mol
LogP5.45
Rot. Bonds2

About 2-[bromo(thiophen-2-yl)methyl]-1-benzothiophene

2-[bromo(thiophen-2-yl)methyl]-1-benzothiophene (PubChem CID 63442235) has the molecular formula C13H9BrS2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 2-[bromo(thiophen-2-yl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[bromo(thiophen-2-yl)methyl]-1-benzothiophene
PubChem CID63442235
Molecular FormulaC13H9BrS2
Molecular Weight309.25 g/mol
Exact Mass307.93
IUPAC Name2-[bromo(thiophen-2-yl)methyl]-1-benzothiophene
SMILESBrC(c1cccs1)c1cc2ccccc2s1
InChIInChI=1S/C13H9BrS2/c14-13(11-6-3-7-15-11)12-8-9-4-1-2-5-10(9)16-12/h1-8,13H
InChIKeyVMCFZHPPBZOVOG-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.25
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[bromo(thiophen-2-yl)methyl]-1-benzothiophene?
The IUPAC name of 2-[bromo(thiophen-2-yl)methyl]-1-benzothiophene (CID 63442235) is 2-[bromo(thiophen-2-yl)methyl]-1-benzothiophene.
What is the SMILES notation for 2-[bromo(thiophen-2-yl)methyl]-1-benzothiophene?
The canonical SMILES for 2-[bromo(thiophen-2-yl)methyl]-1-benzothiophene is BrC(c1cccs1)c1cc2ccccc2s1.
What is the InChIKey of 2-[bromo(thiophen-2-yl)methyl]-1-benzothiophene?
The InChIKey is VMCFZHPPBZOVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrS2/c14-13(11-6-3-7-15-11)12-8-9-4-1-2-5-10(9)16-12/h1-8,13H.
What are the key properties of 2-[bromo(thiophen-2-yl)methyl]-1-benzothiophene?
2-[bromo(thiophen-2-yl)methyl]-1-benzothiophene has a molecular weight of 309.25 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(thiophen-2-yl)methyl]-1-benzothiophene is sourced from PubChem (CID 63442235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).