2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene

C13H10Br4OS — CID 107964720

IUPAC2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene
SMILESCCOc1ccc(Br)cc1C(Br)c1cc(Br)sc1Br
InChIInChI=1S/C13H10Br4OS/c1-2-18-10-4-3-7(14)5-8(10)12(16)9-6-11(15)19-13(9)17/h3-6,12H,2H2,1H3
InChIKeyNZJGEHGCXAPGPU-UHFFFAOYSA-N
MW533.91 g/mol
LogP6.92
Rot. Bonds4

About 2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene

2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene (PubChem CID 107964720) has the molecular formula C13H10Br4OS and a molecular weight of 533.91 g/mol. Its IUPAC name is 2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene
PubChem CID107964720
Molecular FormulaC13H10Br4OS
Molecular Weight533.91 g/mol
Exact Mass529.72
IUPAC Name2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene
SMILESCCOc1ccc(Br)cc1C(Br)c1cc(Br)sc1Br
InChIInChI=1S/C13H10Br4OS/c1-2-18-10-4-3-7(14)5-8(10)12(16)9-6-11(15)19-13(9)17/h3-6,12H,2H2,1H3
InChIKeyNZJGEHGCXAPGPU-UHFFFAOYSA-N
XLogP6.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.91
LogP ≤ 56.92
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

1,3-dibromo-5-[bromo-(5-bromo-2-ethoxyphenyl)methyl]benzene
CID 107980915
2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene
CID 63442944
(2,5-dibromothiophen-3-yl)-(2-ethoxyphenyl)methanamine
CID 43345009
2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene
CID 107964679
2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene
CID 55198913
2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene
CID 63434185
N-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]ethanamine
CID 43493518
1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938
2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene
CID 65100839
2,4-dibromo-1-[bromo-(2-ethoxy-5-methylphenyl)methyl]benzene
CID 107958857
(1S)-1-(5-bromo-2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171226068
2,5-dibromo-3-[bromo-(4-bromo-2-fluorophenyl)methyl]thiophene
CID 63442594

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene (CID 107964720) is 2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene is CCOc1ccc(Br)cc1C(Br)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene?
The InChIKey is NZJGEHGCXAPGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br4OS/c1-2-18-10-4-3-7(14)5-8(10)12(16)9-6-11(15)19-13(9)17/h3-6,12H,2H2,1H3.
What are the key properties of 2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene?
2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene has a molecular weight of 533.91 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene is sourced from PubChem (CID 107964720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).