3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene

C15H12BrClOS — CID 79220792

IUPAC3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
SMILESClc1ccc(Br)cc1OCC1CSc2ccccc21
InChIInChI=1S/C15H12BrClOS/c16-11-5-6-13(17)14(7-11)18-8-10-9-19-15-4-2-1-3-12(10)15/h1-7,10H,8-9H2
InChIKeyQPTCXRCIKJRXAN-UHFFFAOYSA-N
MW355.68 g/mol
LogP5.37
Rot. Bonds3

About 3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene

3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79220792) has the molecular formula C15H12BrClOS and a molecular weight of 355.68 g/mol. Its IUPAC name is 3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
PubChem CID79220792
Molecular FormulaC15H12BrClOS
Molecular Weight355.68 g/mol
Exact Mass353.95
IUPAC Name3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
SMILESClc1ccc(Br)cc1OCC1CSc2ccccc21
InChIInChI=1S/C15H12BrClOS/c16-11-5-6-13(17)14(7-11)18-8-10-9-19-15-4-2-1-3-12(10)15/h1-7,10H,8-9H2
InChIKeyQPTCXRCIKJRXAN-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.68
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-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

(1S)-1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]ethanol
CID 102949246
[5-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine
CID 79223776
(1R)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]ethanol
CID 79215174
3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2,3-dihydro-1-benzothiophene
CID 114321048
3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79404243
5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
CID 79220622
3-[(2-ethoxyphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79403765
3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79220634
4-[(5-bromo-2-chlorophenoxy)methyl]-3,4-dihydro-2H-chromene
CID 104768530
3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide
CID 79206503
3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79403230
3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-4-methylaniline
CID 79223773

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene (CID 79220792) is 3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene is Clc1ccc(Br)cc1OCC1CSc2ccccc21.
What is the InChIKey of 3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is QPTCXRCIKJRXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClOS/c16-11-5-6-13(17)14(7-11)18-8-10-9-19-15-4-2-1-3-12(10)15/h1-7,10H,8-9H2.
What are the key properties of 3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene?
3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 355.68 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79220792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).