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

C14H13Br3O2S — CID 107964738

IUPAC2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
SMILESCOc1cc(C)c(C(Br)c2cc(Br)sc2Br)cc1OC
InChIInChI=1S/C14H13Br3O2S/c1-7-4-10(18-2)11(19-3)5-8(7)13(16)9-6-12(15)20-14(9)17/h4-6,13H,1-3H3
InChIKeyXPAKEVJRTFOCGM-UHFFFAOYSA-N
MW485.04 g/mol
LogP6.08
Rot. Bonds4

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

2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene (PubChem CID 107964738) has the molecular formula C14H13Br3O2S and a molecular weight of 485.04 g/mol. Its IUPAC name is 2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
PubChem CID107964738
Molecular FormulaC14H13Br3O2S
Molecular Weight485.04 g/mol
Exact Mass481.82
IUPAC Name2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
SMILESCOc1cc(C)c(C(Br)c2cc(Br)sc2Br)cc1OC
InChIInChI=1S/C14H13Br3O2S/c1-7-4-10(18-2)11(19-3)5-8(7)13(16)9-6-12(15)20-14(9)17/h4-6,13H,1-3H3
InChIKeyXPAKEVJRTFOCGM-UHFFFAOYSA-N
XLogP6.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.04
LogP ≤ 56.08
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

2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
CID 107964666
2,3-dibromo-5-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 80538722
(2,5-dibromothiophen-3-yl)-(4-methoxy-2,5-dimethylphenyl)methanol
CID 107969859
2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene
CID 63442769
2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene
CID 107964679
2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene
CID 114021686
2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene
CID 114021645
1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443430
2,5-dibromo-3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene
CID 107964535
1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443435
2,5-dibromo-3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
CID 107964619
1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443811

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene (CID 107964738) is 2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene is COc1cc(C)c(C(Br)c2cc(Br)sc2Br)cc1OC.
What is the InChIKey of 2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene?
The InChIKey is XPAKEVJRTFOCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br3O2S/c1-7-4-10(18-2)11(19-3)5-8(7)13(16)9-6-12(15)20-14(9)17/h4-6,13H,1-3H3.
What are the key properties of 2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene?
2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene has a molecular weight of 485.04 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene is sourced from PubChem (CID 107964738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).