5-(bromomethyl)-2-(2-methylpropyl)-1-benzothiophene

C13H15BrS — CID 174901770

IUPAC5-(bromomethyl)-2-(2-methylpropyl)-1-benzothiophene
SMILESCC(C)Cc1cc2cc(CBr)ccc2s1
InChIInChI=1S/C13H15BrS/c1-9(2)5-12-7-11-6-10(8-14)3-4-13(11)15-12/h3-4,6-7,9H,5,8H2,1-2H3
InChIKeyVLOXTOGFVUCKRF-UHFFFAOYSA-N
MW283.23 g/mol
LogP4.99
Rot. Bonds3

About 5-(bromomethyl)-2-(2-methylpropyl)-1-benzothiophene

5-(bromomethyl)-2-(2-methylpropyl)-1-benzothiophene (PubChem CID 174901770) has the molecular formula C13H15BrS and a molecular weight of 283.23 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(2-methylpropyl)-1-benzothiophene.

Molecular Properties

Compound Name5-(bromomethyl)-2-(2-methylpropyl)-1-benzothiophene
PubChem CID174901770
Molecular FormulaC13H15BrS
Molecular Weight283.23 g/mol
Exact Mass282.01
IUPAC Name5-(bromomethyl)-2-(2-methylpropyl)-1-benzothiophene
SMILESCC(C)Cc1cc2cc(CBr)ccc2s1
InChIInChI=1S/C13H15BrS/c1-9(2)5-12-7-11-6-10(8-14)3-4-13(11)15-12/h3-4,6-7,9H,5,8H2,1-2H3
InChIKeyVLOXTOGFVUCKRF-UHFFFAOYSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-2-(2-methylpropyl)-1-benzothiophene 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-(bromomethyl)-2-(2-methylpropyl)-1-benzothiophene?
The IUPAC name of 5-(bromomethyl)-2-(2-methylpropyl)-1-benzothiophene (CID 174901770) is 5-(bromomethyl)-2-(2-methylpropyl)-1-benzothiophene.
What is the SMILES notation for 5-(bromomethyl)-2-(2-methylpropyl)-1-benzothiophene?
The canonical SMILES for 5-(bromomethyl)-2-(2-methylpropyl)-1-benzothiophene is CC(C)Cc1cc2cc(CBr)ccc2s1.
What is the InChIKey of 5-(bromomethyl)-2-(2-methylpropyl)-1-benzothiophene?
The InChIKey is VLOXTOGFVUCKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrS/c1-9(2)5-12-7-11-6-10(8-14)3-4-13(11)15-12/h3-4,6-7,9H,5,8H2,1-2H3.
What are the key properties of 5-(bromomethyl)-2-(2-methylpropyl)-1-benzothiophene?
5-(bromomethyl)-2-(2-methylpropyl)-1-benzothiophene has a molecular weight of 283.23 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(2-methylpropyl)-1-benzothiophene is sourced from PubChem (CID 174901770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).