3-bromo-3-methyl-2H-1-benzothiophene

C9H9BrS — CID 142211498

IUPAC3-bromo-3-methyl-2H-1-benzothiophene
SMILESCC1(Br)CSc2ccccc21
InChIInChI=1S/C9H9BrS/c1-9(10)6-11-8-5-3-2-4-7(8)9/h2-5H,6H2,1H3
InChIKeyAGUDRCCXWXZVDW-UHFFFAOYSA-N
MW229.14 g/mol
LogP3.40
Rot. Bonds

About 3-bromo-3-methyl-2H-1-benzothiophene

3-bromo-3-methyl-2H-1-benzothiophene (PubChem CID 142211498) has the molecular formula C9H9BrS and a molecular weight of 229.14 g/mol. Its IUPAC name is 3-bromo-3-methyl-2H-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-3-methyl-2H-1-benzothiophene
PubChem CID142211498
Molecular FormulaC9H9BrS
Molecular Weight229.14 g/mol
Exact Mass227.96
IUPAC Name3-bromo-3-methyl-2H-1-benzothiophene
SMILESCC1(Br)CSc2ccccc21
InChIInChI=1S/C9H9BrS/c1-9(10)6-11-8-5-3-2-4-7(8)9/h2-5H,6H2,1H3
InChIKeyAGUDRCCXWXZVDW-UHFFFAOYSA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.14
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-3-methyl-2H-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

Related Compounds

5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine
CID 19935502
4-bromo-4-ethyl-2,3-dihydrothiochromene
CID 172717703
4-methyl-2,3-dihydrothiochromene-4-thiol
CID 142608887
2,3-dibromo-3-methyl-2H-1-benzothiophene
CID 163861029
(3-methyl-2H-1-benzothiophen-3-yl)methyl acetate
CID 101121699
3-hydroxy-2H-1-benzothiophene-3-carboxylic acid
CID 82399650
2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene
CID 86757174
3,3-dimethyl-1,2-benzothiazol-2-amine
CID 166904749
(2R,4R)-2-(4-bromophenyl)-4-methyl-2,3-dihydrothiochromen-4-ol
CID 177412083
3,3-dimethyl-2H-thieno[3,2-c]pyridine
CID 21300242
methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate
CID 138563831
2-chloro-9,9-dimethylthioxanthene
CID 172804751

Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-methyl-2H-1-benzothiophene?
The IUPAC name of 3-bromo-3-methyl-2H-1-benzothiophene (CID 142211498) is 3-bromo-3-methyl-2H-1-benzothiophene.
What is the SMILES notation for 3-bromo-3-methyl-2H-1-benzothiophene?
The canonical SMILES for 3-bromo-3-methyl-2H-1-benzothiophene is CC1(Br)CSc2ccccc21.
What is the InChIKey of 3-bromo-3-methyl-2H-1-benzothiophene?
The InChIKey is AGUDRCCXWXZVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrS/c1-9(10)6-11-8-5-3-2-4-7(8)9/h2-5H,6H2,1H3.
What are the key properties of 3-bromo-3-methyl-2H-1-benzothiophene?
3-bromo-3-methyl-2H-1-benzothiophene has a molecular weight of 229.14 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-methyl-2H-1-benzothiophene is sourced from PubChem (CID 142211498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).