2-bromo-5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]thiophene

C13H11Br2ClO2S — CID 104666392

IUPAC2-bromo-5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]thiophene
SMILESCOc1cc(Cl)cc(CBr)c1OCc1ccc(Br)s1
InChIInChI=1S/C13H11Br2ClO2S/c1-17-11-5-9(16)4-8(6-14)13(11)18-7-10-2-3-12(15)19-10/h2-5H,6-7H2,1H3
InChIKeyVIJAYDSNJSSXAJ-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.65
Rot. Bonds5

About 2-bromo-5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]thiophene

2-bromo-5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]thiophene (PubChem CID 104666392) has the molecular formula C13H11Br2ClO2S and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-bromo-5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]thiophene
PubChem CID104666392
Molecular FormulaC13H11Br2ClO2S
Molecular Weight426.56 g/mol
Exact Mass423.85
IUPAC Name2-bromo-5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]thiophene
SMILESCOc1cc(Cl)cc(CBr)c1OCc1ccc(Br)s1
InChIInChI=1S/C13H11Br2ClO2S/c1-17-11-5-9(16)4-8(6-14)13(11)18-7-10-2-3-12(15)19-10/h2-5H,6-7H2,1H3
InChIKeyVIJAYDSNJSSXAJ-UHFFFAOYSA-N
XLogP5.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.65
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

1-(bromomethyl)-5-chloro-2-[(3-chloro-2-fluorophenyl)methoxy]-3-methoxybenzene
CID 102856415
5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole
CID 113438882
2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene
CID 55224001
2-[2-[(5-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]ethanamine
CID 63421158
1-(bromomethyl)-5-chloro-2-hexoxy-3-methoxybenzene
CID 113438868
[2-[(5-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methanol
CID 43141922
2-bromo-5-[[2-(bromomethyl)-6-fluorophenoxy]methyl]thiophene
CID 112614060
5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-ethyl-3-methylpyrazole
CID 104666436
2-bromo-5-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene
CID 43268075
1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene
CID 104666435
2-(5-bromothiophen-2-yl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanone
CID 62620241
2-bromo-5-[[2-bromo-6-(chloromethyl)phenoxy]methyl]thiophene
CID 63534198

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]thiophene?
The IUPAC name of 2-bromo-5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]thiophene (CID 104666392) is 2-bromo-5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]thiophene.
What is the SMILES notation for 2-bromo-5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]thiophene?
The canonical SMILES for 2-bromo-5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]thiophene is COc1cc(Cl)cc(CBr)c1OCc1ccc(Br)s1.
What is the InChIKey of 2-bromo-5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]thiophene?
The InChIKey is VIJAYDSNJSSXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClO2S/c1-17-11-5-9(16)4-8(6-14)13(11)18-7-10-2-3-12(15)19-10/h2-5H,6-7H2,1H3.
What are the key properties of 2-bromo-5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]thiophene?
2-bromo-5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]thiophene has a molecular weight of 426.56 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]thiophene is sourced from PubChem (CID 104666392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).