2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene

C13H11Br3O2S — CID 107964668

IUPAC2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
SMILESCOc1cc(Br)c(C(Br)c2csc(Br)c2)cc1OC
InChIInChI=1S/C13H11Br3O2S/c1-17-10-4-8(9(14)5-11(10)18-2)13(16)7-3-12(15)19-6-7/h3-6,13H,1-2H3
InChIKeyDYXLDEHSNDKNAH-UHFFFAOYSA-N
MW471.01 g/mol
LogP5.77
Rot. Bonds4

About 2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene

2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene (PubChem CID 107964668) has the molecular formula C13H11Br3O2S and a molecular weight of 471.01 g/mol. Its IUPAC name is 2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
PubChem CID107964668
Molecular FormulaC13H11Br3O2S
Molecular Weight471.01 g/mol
Exact Mass467.80
IUPAC Name2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
SMILESCOc1cc(Br)c(C(Br)c2csc(Br)c2)cc1OC
InChIInChI=1S/C13H11Br3O2S/c1-17-10-4-8(9(14)5-11(10)18-2)13(16)7-3-12(15)19-6-7/h3-6,13H,1-2H3
InChIKeyDYXLDEHSNDKNAH-UHFFFAOYSA-N
XLogP5.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.01
LogP ≤ 55.77
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-bromo-4-[bromo-(5-bromo-2-methoxyphenyl)methyl]thiophene
CID 107964586
1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene
CID 63440645
2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
CID 107964666
2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene
CID 81124391
1-bromo-2-(1-bromoethyl)-4,5-dimethoxybenzene
CID 61096538
1-bromo-2-[bromo-(3-fluorophenyl)methyl]-4,5-dimethoxybenzene
CID 63440568
2-bromo-4-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene
CID 107964733
4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene
CID 79684071
5-bromo-6-[bromo-(5-bromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 107964782
5-bromo-3-[bromo-(5-bromothiophen-3-yl)methyl]-2-methylthiophene
CID 107964861
2-bromo-5-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]furan
CID 63440860
3-bromo-5-[bromo-(5-bromothiophen-3-yl)methyl]-2-methylthiophene
CID 107965052

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene?
The IUPAC name of 2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene (CID 107964668) is 2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene.
What is the SMILES notation for 2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene?
The canonical SMILES for 2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene is COc1cc(Br)c(C(Br)c2csc(Br)c2)cc1OC.
What is the InChIKey of 2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene?
The InChIKey is DYXLDEHSNDKNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br3O2S/c1-17-10-4-8(9(14)5-11(10)18-2)13(16)7-3-12(15)19-6-7/h3-6,13H,1-2H3.
What are the key properties of 2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene?
2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene has a molecular weight of 471.01 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene is sourced from PubChem (CID 107964668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).