3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene

C13H11Br3OS — CID 102835832

IUPAC3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene
SMILESCOc1cc(Br)ccc1C(Br)c1cc(Br)c(C)s1
InChIInChI=1S/C13H11Br3OS/c1-7-10(15)6-12(18-7)13(16)9-4-3-8(14)5-11(9)17-2/h3-6,13H,1-2H3
InChIKeyKSHDCEWLVFKJLZ-UHFFFAOYSA-N
MW455.01 g/mol
LogP6.07
Rot. Bonds3

About 3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene

3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene (PubChem CID 102835832) has the molecular formula C13H11Br3OS and a molecular weight of 455.01 g/mol. Its IUPAC name is 3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene.

Molecular Properties

Compound Name3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene
PubChem CID102835832
Molecular FormulaC13H11Br3OS
Molecular Weight455.01 g/mol
Exact Mass451.81
IUPAC Name3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene
SMILESCOc1cc(Br)ccc1C(Br)c1cc(Br)c(C)s1
InChIInChI=1S/C13H11Br3OS/c1-7-10(15)6-12(18-7)13(16)9-4-3-8(14)5-11(9)17-2/h3-6,13H,1-2H3
InChIKeyKSHDCEWLVFKJLZ-UHFFFAOYSA-N
XLogP6.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.01
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene
CID 102836139
3-bromo-5-[bromo-(4-bromo-2-fluorophenyl)methyl]-2-methylthiophene
CID 102835926
3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene
CID 102835860
3-bromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835836
3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene
CID 102836336
3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene
CID 107981023
4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene
CID 115369884
2,3-dibromo-5-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 80538722
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylthiophene
CID 63435888
5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764921
4-bromo-1-[bromo-(4-chlorophenyl)methyl]-2-methoxybenzene
CID 113296148
2-[bromo-(4-bromo-2-methoxyphenyl)methyl]-1,4-dimethoxybenzene
CID 115369851

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene?
The IUPAC name of 3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene (CID 102835832) is 3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene.
What is the SMILES notation for 3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene?
The canonical SMILES for 3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene is COc1cc(Br)ccc1C(Br)c1cc(Br)c(C)s1.
What is the InChIKey of 3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene?
The InChIKey is KSHDCEWLVFKJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br3OS/c1-7-10(15)6-12(18-7)13(16)9-4-3-8(14)5-11(9)17-2/h3-6,13H,1-2H3.
What are the key properties of 3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene?
3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene has a molecular weight of 455.01 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene is sourced from PubChem (CID 102835832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).