3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene

C16H12BrClOS — CID 63739324

IUPAC3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene
SMILESClc1ccc(OCc2csc3ccccc23)c(CBr)c1
InChIInChI=1S/C16H12BrClOS/c17-8-11-7-13(18)5-6-15(11)19-9-12-10-20-16-4-2-1-3-14(12)16/h1-7,10H,8-9H2
InChIKeyVAUHFEFPIHKWHS-UHFFFAOYSA-N
MW367.70 g/mol
LogP6.03
Rot. Bonds4

About 3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene

3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene (PubChem CID 63739324) has the molecular formula C16H12BrClOS and a molecular weight of 367.70 g/mol. Its IUPAC name is 3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene
PubChem CID63739324
Molecular FormulaC16H12BrClOS
Molecular Weight367.70 g/mol
Exact Mass365.95
IUPAC Name3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene
SMILESClc1ccc(OCc2csc3ccccc23)c(CBr)c1
InChIInChI=1S/C16H12BrClOS/c17-8-11-7-13(18)5-6-15(11)19-9-12-10-20-16-4-2-1-3-14(12)16/h1-7,10H,8-9H2
InChIKeyVAUHFEFPIHKWHS-UHFFFAOYSA-N
XLogP6.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.70
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[2-(bromomethyl)-4-chlorophenoxy]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

Related Compounds

[2-(1-benzothiophen-3-ylmethoxy)-5-chlorophenyl]methanamine
CID 63743324
3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene
CID 114320887
2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid
CID 63744829
2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide
CID 114323220
3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene
CID 63737043
2-(bromomethyl)-4-chloro-1-[(2,5-dichlorophenyl)methoxy]benzene
CID 65316926
2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane
CID 143249325
3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene
CID 63742992
4-(1-benzothiophen-3-ylmethoxy)-3-chlorobenzaldehyde
CID 63743151
1-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-4-chloro-2-fluorobenzene
CID 89437045
1-[2-(1-benzothiophen-3-ylmethoxy)-5-bromophenyl]-N-methylmethanamine
CID 63743330
3-[(2-methoxyphenoxy)methyl]-1-benzothiophene
CID 117170894

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene?
The IUPAC name of 3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene (CID 63739324) is 3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene.
What is the SMILES notation for 3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene?
The canonical SMILES for 3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene is Clc1ccc(OCc2csc3ccccc23)c(CBr)c1.
What is the InChIKey of 3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene?
The InChIKey is VAUHFEFPIHKWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClOS/c17-8-11-7-13(18)5-6-15(11)19-9-12-10-20-16-4-2-1-3-14(12)16/h1-7,10H,8-9H2.
What are the key properties of 3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene?
3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene has a molecular weight of 367.70 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene is sourced from PubChem (CID 63739324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).