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

C12H8Br4OS — CID 114021645

IUPAC2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene
SMILESCOc1ccc(C(Br)c2cc(Br)sc2Br)c(Br)c1
InChIInChI=1S/C12H8Br4OS/c1-17-6-2-3-7(9(13)4-6)11(15)8-5-10(14)18-12(8)16/h2-5,11H,1H3
InChIKeyXHMWOEDNYHBTIX-UHFFFAOYSA-N
MW519.88 g/mol
LogP6.53
Rot. Bonds3

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

2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene (PubChem CID 114021645) has the molecular formula C12H8Br4OS and a molecular weight of 519.88 g/mol. Its IUPAC name is 2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene
PubChem CID114021645
Molecular FormulaC12H8Br4OS
Molecular Weight519.88 g/mol
Exact Mass515.70
IUPAC Name2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene
SMILESCOc1ccc(C(Br)c2cc(Br)sc2Br)c(Br)c1
InChIInChI=1S/C12H8Br4OS/c1-17-6-2-3-7(9(13)4-6)11(15)8-5-10(14)18-12(8)16/h2-5,11H,1H3
InChIKeyXHMWOEDNYHBTIX-UHFFFAOYSA-N
XLogP6.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.88
LogP ≤ 56.53
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-(2,4-dimethoxyphenyl)methyl]thiophene
CID 63442769
2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
CID 107964666
2,3-dibromo-5-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene
CID 80538746
2,4-dibromo-1-[bromo-(4-methoxy-2-methylphenyl)methyl]benzene
CID 107958215
2-bromo-5-[bromo-(2-bromo-4-methoxyphenyl)methyl]furan
CID 63443265
2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 107964738
2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene
CID 107964679
2-(2-bromo-5-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)ethanol
CID 107969674
2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene
CID 63442944
2,5-dibromo-3-[bromo-(4-bromo-2-fluorophenyl)methyl]thiophene
CID 63442594
2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene
CID 81476572
N-[(2-chloro-4-methoxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine
CID 107960852

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene (CID 114021645) is 2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene is COc1ccc(C(Br)c2cc(Br)sc2Br)c(Br)c1.
What is the InChIKey of 2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene?
The InChIKey is XHMWOEDNYHBTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br4OS/c1-17-6-2-3-7(9(13)4-6)11(15)8-5-10(14)18-12(8)16/h2-5,11H,1H3.
What are the key properties of 2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene?
2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene has a molecular weight of 519.88 g/mol, XLogP of 6.53, 3 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-(2-bromo-4-methoxyphenyl)methyl]thiophene is sourced from PubChem (CID 114021645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).