2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene

C13H11Br3OS — CID 63442944

IUPAC2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene
SMILESCCOc1ccc(C(Br)c2cc(Br)sc2Br)cc1
InChIInChI=1S/C13H11Br3OS/c1-2-17-9-5-3-8(4-6-9)12(15)10-7-11(14)18-13(10)16/h3-7,12H,2H2,1H3
InChIKeyXSJNZAQHHYSPPG-UHFFFAOYSA-N
MW455.01 g/mol
LogP6.16
Rot. Bonds4

About 2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene

2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene (PubChem CID 63442944) has the molecular formula C13H11Br3OS and a molecular weight of 455.01 g/mol. Its IUPAC name is 2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene
PubChem CID63442944
Molecular FormulaC13H11Br3OS
Molecular Weight455.01 g/mol
Exact Mass451.81
IUPAC Name2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene
SMILESCCOc1ccc(C(Br)c2cc(Br)sc2Br)cc1
InChIInChI=1S/C13H11Br3OS/c1-2-17-9-5-3-8(4-6-9)12(15)10-7-11(14)18-13(10)16/h3-7,12H,2H2,1H3
InChIKeyXSJNZAQHHYSPPG-UHFFFAOYSA-N
XLogP6.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.01
LogP ≤ 56.16
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

2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene
CID 61098377
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-chlorobenzene
CID 63437055
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-fluorobenzene
CID 55200086
3-[bromo-(4-ethoxyphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63442220
2,5-dibromo-3-[bromo-(3-bromo-4-methylphenyl)methyl]thiophene
CID 81475828
2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene
CID 114021645
1-[bromo-(4-ethoxyphenyl)methyl]-3,5-dichlorobenzene
CID 55199898
2,5-dibromo-3-[bromo-(4-chloro-3-fluorophenyl)methyl]thiophene
CID 107991759
2,5-dibromo-3-[bromo-(3-bromo-4-fluorophenyl)methyl]thiophene
CID 107958798
2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene
CID 63442769
1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene
CID 79217159
N-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 43497910

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene (CID 63442944) is 2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene is CCOc1ccc(C(Br)c2cc(Br)sc2Br)cc1.
What is the InChIKey of 2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene?
The InChIKey is XSJNZAQHHYSPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br3OS/c1-2-17-9-5-3-8(4-6-9)12(15)10-7-11(14)18-13(10)16/h3-7,12H,2H2,1H3.
What are the key properties of 2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene?
2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene has a molecular weight of 455.01 g/mol, XLogP of 6.16, 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-(4-ethoxyphenyl)methyl]thiophene is sourced from PubChem (CID 63442944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).