3-bromo-2-(bromomethyl)-1-benzothiophene

C9H6Br2S — CID 816734

IUPAC3-bromo-2-(bromomethyl)-1-benzothiophene
SMILESBrCc1sc2ccccc2c1Br
InChIInChI=1S/C9H6Br2S/c10-5-8-9(11)6-3-1-2-4-7(6)12-8/h1-4H,5H2
InChIKeyBUNOEEYYSRWYIJ-UHFFFAOYSA-N
MW306.02 g/mol
LogP4.56
Rot. Bonds1

About 3-bromo-2-(bromomethyl)-1-benzothiophene

3-bromo-2-(bromomethyl)-1-benzothiophene (PubChem CID 816734) has the molecular formula C9H6Br2S and a molecular weight of 306.02 g/mol. Its IUPAC name is 3-bromo-2-(bromomethyl)-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-2-(bromomethyl)-1-benzothiophene
PubChem CID816734
Molecular FormulaC9H6Br2S
Molecular Weight306.02 g/mol
Exact Mass303.86
IUPAC Name3-bromo-2-(bromomethyl)-1-benzothiophene
SMILESBrCc1sc2ccccc2c1Br
InChIInChI=1S/C9H6Br2S/c10-5-8-9(11)6-3-1-2-4-7(6)12-8/h1-4H,5H2
InChIKeyBUNOEEYYSRWYIJ-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.02
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-bromo-2-(bromomethyl)-1-benzothiophene?
The IUPAC name of 3-bromo-2-(bromomethyl)-1-benzothiophene (CID 816734) is 3-bromo-2-(bromomethyl)-1-benzothiophene.
What is the SMILES notation for 3-bromo-2-(bromomethyl)-1-benzothiophene?
The canonical SMILES for 3-bromo-2-(bromomethyl)-1-benzothiophene is BrCc1sc2ccccc2c1Br.
What is the InChIKey of 3-bromo-2-(bromomethyl)-1-benzothiophene?
The InChIKey is BUNOEEYYSRWYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2S/c10-5-8-9(11)6-3-1-2-4-7(6)12-8/h1-4H,5H2.
What are the key properties of 3-bromo-2-(bromomethyl)-1-benzothiophene?
3-bromo-2-(bromomethyl)-1-benzothiophene has a molecular weight of 306.02 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(bromomethyl)-1-benzothiophene is sourced from PubChem (CID 816734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).