3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene

C17H15BrO2S — CID 63737043

IUPAC3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene
SMILESCOc1ccc(CBr)c(OCc2csc3ccccc23)c1
InChIInChI=1S/C17H15BrO2S/c1-19-14-7-6-12(9-18)16(8-14)20-10-13-11-21-17-5-3-2-4-15(13)17/h2-8,11H,9-10H2,1H3
InChIKeyOEHSCCABJAJJNF-UHFFFAOYSA-N
MW363.28 g/mol
LogP5.38
Rot. Bonds5

About 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene

3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene (PubChem CID 63737043) has the molecular formula C17H15BrO2S and a molecular weight of 363.28 g/mol. Its IUPAC name is 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene
PubChem CID63737043
Molecular FormulaC17H15BrO2S
Molecular Weight363.28 g/mol
Exact Mass362.00
IUPAC Name3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene
SMILESCOc1ccc(CBr)c(OCc2csc3ccccc23)c1
InChIInChI=1S/C17H15BrO2S/c1-19-14-7-6-12(9-18)16(8-14)20-10-13-11-21-17-5-3-2-4-15(13)17/h2-8,11H,9-10H2,1H3
InChIKeyOEHSCCABJAJJNF-UHFFFAOYSA-N
XLogP5.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.28
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methoxyphenoxy)methyl]-1-benzothiophene
CID 117170894
3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene
CID 63739324
4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline
CID 63744670
1-(bromomethyl)-4-methoxy-2-[(3-methoxyphenyl)methoxy]benzene
CID 61267436
3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene
CID 63742992
5-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1,3-thiazole
CID 112641147
1-(bromomethyl)-2-[(4-chlorophenyl)methoxy]-4-methoxybenzene
CID 63534195
3-(propan-2-yloxymethyl)-1-benzothiophene
CID 117170953
1-(bromomethyl)-4-methoxy-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63534360
2-bromo-4-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-methoxybenzene
CID 63536563
[2-(1-benzothiophen-3-ylmethoxy)-3-methoxyphenyl]methanamine
CID 63743487
1-[2-(1-benzothiophen-3-ylmethoxy)-5-bromophenyl]-N-methylmethanamine
CID 63743330

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene?
The IUPAC name of 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene (CID 63737043) is 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene.
What is the SMILES notation for 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene?
The canonical SMILES for 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene is COc1ccc(CBr)c(OCc2csc3ccccc23)c1.
What is the InChIKey of 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene?
The InChIKey is OEHSCCABJAJJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2S/c1-19-14-7-6-12(9-18)16(8-14)20-10-13-11-21-17-5-3-2-4-15(13)17/h2-8,11H,9-10H2,1H3.
What are the key properties of 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene?
3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene has a molecular weight of 363.28 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene is sourced from PubChem (CID 63737043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).