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

C13H10Br4O2S — CID 107964666

IUPAC2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
SMILESCOc1cc(Br)c(C(Br)c2cc(Br)sc2Br)cc1OC
InChIInChI=1S/C13H10Br4O2S/c1-18-9-3-6(8(14)5-10(9)19-2)12(16)7-4-11(15)20-13(7)17/h3-5,12H,1-2H3
InChIKeyDYZFDPNEPDUMKT-UHFFFAOYSA-N
MW549.90 g/mol
LogP6.54
Rot. Bonds4

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

2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene (PubChem CID 107964666) has the molecular formula C13H10Br4O2S and a molecular weight of 549.90 g/mol. Its IUPAC name is 2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
PubChem CID107964666
Molecular FormulaC13H10Br4O2S
Molecular Weight549.90 g/mol
Exact Mass545.71
IUPAC Name2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
SMILESCOc1cc(Br)c(C(Br)c2cc(Br)sc2Br)cc1OC
InChIInChI=1S/C13H10Br4O2S/c1-18-9-3-6(8(14)5-10(9)19-2)12(16)7-4-11(15)20-13(7)17/h3-5,12H,1-2H3
InChIKeyDYZFDPNEPDUMKT-UHFFFAOYSA-N
XLogP6.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.90
LogP ≤ 56.54
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-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 107964738
2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene
CID 114021645
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-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
CID 107964668
2,5-dibromo-3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene
CID 107964535
1-bromo-2-(1-bromoethyl)-4,5-dimethoxybenzene
CID 61096538
2-bromo-5-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]furan
CID 63440860
2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene
CID 81124391
2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene
CID 114021686
3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylfuran
CID 61096737
2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene
CID 107964720

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene (CID 107964666) is 2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene is COc1cc(Br)c(C(Br)c2cc(Br)sc2Br)cc1OC.
What is the InChIKey of 2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene?
The InChIKey is DYZFDPNEPDUMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br4O2S/c1-18-9-3-6(8(14)5-10(9)19-2)12(16)7-4-11(15)20-13(7)17/h3-5,12H,1-2H3.
What are the key properties of 2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene?
2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene has a molecular weight of 549.90 g/mol, XLogP of 6.54, 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-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene is sourced from PubChem (CID 107964666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).