2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene

C12H9Br3OS — CID 55224001

IUPAC2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene
SMILESBrCc1cccc(Br)c1OCc1ccc(Br)s1
InChIInChI=1S/C12H9Br3OS/c13-6-8-2-1-3-10(14)12(8)16-7-9-4-5-11(15)17-9/h1-5H,6-7H2
InChIKeyZIUPSEMBXXWJIB-UHFFFAOYSA-N
MW440.98 g/mol
LogP5.75
Rot. Bonds4

About 2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene

2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene (PubChem CID 55224001) has the molecular formula C12H9Br3OS and a molecular weight of 440.98 g/mol. Its IUPAC name is 2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene
PubChem CID55224001
Molecular FormulaC12H9Br3OS
Molecular Weight440.98 g/mol
Exact Mass437.79
IUPAC Name2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene
SMILESBrCc1cccc(Br)c1OCc1ccc(Br)s1
InChIInChI=1S/C12H9Br3OS/c13-6-8-2-1-3-10(14)12(8)16-7-9-4-5-11(15)17-9/h1-5H,6-7H2
InChIKeyZIUPSEMBXXWJIB-UHFFFAOYSA-N
XLogP5.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.98
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[[2-bromo-6-(chloromethyl)phenoxy]methyl]thiophene
CID 63534198
2-bromo-5-[[2-(bromomethyl)-6-fluorophenoxy]methyl]thiophene
CID 112614060
2-bromo-5-[(2-bromo-6-nitrophenoxy)methyl]thiophene
CID 81499595
1-bromo-3-(bromomethyl)-2-(methoxymethoxy)benzene
CID 65364520
2-bromo-5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]thiophene
CID 104666392
1-[3-bromo-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]propan-2-amine
CID 61392036
2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile
CID 61392074
1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 61390194
2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-5-chlorothiophene
CID 112614144
1-bromo-2-[(2-bromo-4-fluorophenyl)methoxy]-3-(bromomethyl)benzene
CID 63535034
1-bromo-3-(bromomethyl)-2-[(3-fluorophenyl)methoxy]benzene
CID 63536395
N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 115954849

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene?
The IUPAC name of 2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene (CID 55224001) is 2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene.
What is the SMILES notation for 2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene?
The canonical SMILES for 2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene is BrCc1cccc(Br)c1OCc1ccc(Br)s1.
What is the InChIKey of 2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene?
The InChIKey is ZIUPSEMBXXWJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br3OS/c13-6-8-2-1-3-10(14)12(8)16-7-9-4-5-11(15)17-9/h1-5H,6-7H2.
What are the key properties of 2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene?
2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene has a molecular weight of 440.98 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene is sourced from PubChem (CID 55224001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).