5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde

C10H6Br2OS — CID 130969989

IUPAC5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1c(Br)ccc2scc(CBr)c12
InChIInChI=1S/C10H6Br2OS/c11-3-6-5-14-9-2-1-8(12)7(4-13)10(6)9/h1-2,4-5H,3H2
InChIKeyPFBVMSJFYKAWAS-UHFFFAOYSA-N
MW334.03 g/mol
LogP4.37
Rot. Bonds2

About 5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde

5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde (PubChem CID 130969989) has the molecular formula C10H6Br2OS and a molecular weight of 334.03 g/mol. Its IUPAC name is 5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde
PubChem CID130969989
Molecular FormulaC10H6Br2OS
Molecular Weight334.03 g/mol
Exact Mass331.85
IUPAC Name5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1c(Br)ccc2scc(CBr)c12
InChIInChI=1S/C10H6Br2OS/c11-3-6-5-14-9-2-1-8(12)7(4-13)10(6)9/h1-2,4-5H,3H2
InChIKeyPFBVMSJFYKAWAS-UHFFFAOYSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.03
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde?
The IUPAC name of 5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde (CID 130969989) is 5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde.
What is the SMILES notation for 5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde?
The canonical SMILES for 5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde is O=Cc1c(Br)ccc2scc(CBr)c12.
What is the InChIKey of 5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde?
The InChIKey is PFBVMSJFYKAWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br2OS/c11-3-6-5-14-9-2-1-8(12)7(4-13)10(6)9/h1-2,4-5H,3H2.
What are the key properties of 5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde?
5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde has a molecular weight of 334.03 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde is sourced from PubChem (CID 130969989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).