4-(bromomethyl)dibenzothiophene

C13H9BrS — CID 11242873

IUPAC4-(bromomethyl)dibenzothiophene
SMILESBrCc1cccc2c1sc1ccccc12
InChIInChI=1S/C13H9BrS/c14-8-9-4-3-6-11-10-5-1-2-7-12(10)15-13(9)11/h1-7H,8H2
InChIKeyDXMGEIUPVNTFJF-UHFFFAOYSA-N
MW277.19 g/mol
LogP4.95
Rot. Bonds1

About 4-(bromomethyl)dibenzothiophene

4-(bromomethyl)dibenzothiophene (PubChem CID 11242873) has the molecular formula C13H9BrS and a molecular weight of 277.19 g/mol. Its IUPAC name is 4-(bromomethyl)dibenzothiophene.

Molecular Properties

Compound Name4-(bromomethyl)dibenzothiophene
PubChem CID11242873
Molecular FormulaC13H9BrS
Molecular Weight277.19 g/mol
Exact Mass275.96
IUPAC Name4-(bromomethyl)dibenzothiophene
SMILESBrCc1cccc2c1sc1ccccc12
InChIInChI=1S/C13H9BrS/c14-8-9-4-3-6-11-10-5-1-2-7-12(10)15-13(9)11/h1-7H,8H2
InChIKeyDXMGEIUPVNTFJF-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Dibenzothiophene
CID 3023
4,6-Dimethyldibenzothiophene
CID 71012
2-Bromobenzo(b)thiophene
CID 94786
2-Bromodibenzothiophene
CID 299508
4-Bromodibenzothiophene
CID 458352
4-Iododibenzothiophene
CID 458353
2-Methyl-dibenzothiophene
CID 35700
Benzo(b)thiophene, 2,7-dimethyl-
CID 85502
7-Methyl-1-benzothiophene
CID 6428541
4-Methyldibenzothiophene
CID 30364
2,3,5-Trimethylbenzo[b]thiophene
CID 3012972
Dibenzothiophene-2-boronic Acid
CID 2794660

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)dibenzothiophene?
The IUPAC name of 4-(bromomethyl)dibenzothiophene (CID 11242873) is 4-(bromomethyl)dibenzothiophene.
What is the SMILES notation for 4-(bromomethyl)dibenzothiophene?
The canonical SMILES for 4-(bromomethyl)dibenzothiophene is BrCc1cccc2c1sc1ccccc12.
What is the InChIKey of 4-(bromomethyl)dibenzothiophene?
The InChIKey is DXMGEIUPVNTFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrS/c14-8-9-4-3-6-11-10-5-1-2-7-12(10)15-13(9)11/h1-7H,8H2.
What are the key properties of 4-(bromomethyl)dibenzothiophene?
4-(bromomethyl)dibenzothiophene has a molecular weight of 277.19 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)dibenzothiophene is sourced from PubChem (CID 11242873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).