2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene

C18H17BrS — CID 63443757

IUPAC2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene
SMILESCC(C)c1ccc(C(Br)c2cc3ccccc3s2)cc1
InChIInChI=1S/C18H17BrS/c1-12(2)13-7-9-14(10-8-13)18(19)17-11-15-5-3-4-6-16(15)20-17/h3-12,18H,1-2H3
InChIKeyAWWGMXWCIOTXNV-UHFFFAOYSA-N
MW345.31 g/mol
LogP6.51
Rot. Bonds3

About 2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene

2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene (PubChem CID 63443757) has the molecular formula C18H17BrS and a molecular weight of 345.31 g/mol. Its IUPAC name is 2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene
PubChem CID63443757
Molecular FormulaC18H17BrS
Molecular Weight345.31 g/mol
Exact Mass344.02
IUPAC Name2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene
SMILESCC(C)c1ccc(C(Br)c2cc3ccccc3s2)cc1
InChIInChI=1S/C18H17BrS/c1-12(2)13-7-9-14(10-8-13)18(19)17-11-15-5-3-4-6-16(15)20-17/h3-12,18H,1-2H3
InChIKeyAWWGMXWCIOTXNV-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.31
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[bromo-(4-propan-2-ylphenyl)methyl]-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 2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene?
The IUPAC name of 2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene (CID 63443757) is 2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene?
The canonical SMILES for 2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene is CC(C)c1ccc(C(Br)c2cc3ccccc3s2)cc1.
What is the InChIKey of 2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene?
The InChIKey is AWWGMXWCIOTXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrS/c1-12(2)13-7-9-14(10-8-13)18(19)17-11-15-5-3-4-6-16(15)20-17/h3-12,18H,1-2H3.
What are the key properties of 2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene?
2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene has a molecular weight of 345.31 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 63443757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).