2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene

C15H17BrO3S — CID 61096894

IUPAC2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene
SMILESCOc1cc(OC)c(C(Br)c2ccc(C)s2)c(OC)c1
InChIInChI=1S/C15H17BrO3S/c1-9-5-6-13(20-9)15(16)14-11(18-3)7-10(17-2)8-12(14)19-4/h5-8,15H,1-4H3
InChIKeyWHNNGVYJAATPPG-UHFFFAOYSA-N
MW357.27 g/mol
LogP4.57
Rot. Bonds5

About 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene

2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene (PubChem CID 61096894) has the molecular formula C15H17BrO3S and a molecular weight of 357.27 g/mol. Its IUPAC name is 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene
PubChem CID61096894
Molecular FormulaC15H17BrO3S
Molecular Weight357.27 g/mol
Exact Mass356.01
IUPAC Name2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene
SMILESCOc1cc(OC)c(C(Br)c2ccc(C)s2)c(OC)c1
InChIInChI=1S/C15H17BrO3S/c1-9-5-6-13(20-9)15(16)14-11(18-3)7-10(17-2)8-12(14)19-4/h5-8,15H,1-4H3
InChIKeyWHNNGVYJAATPPG-UHFFFAOYSA-N
XLogP4.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene
CID 61085099
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylthiophene
CID 63435888
2-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]-5-methylthiophene
CID 105057371
2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene
CID 55125430
2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene
CID 63439323
2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene
CID 61095892
2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene
CID 61096492
2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene
CID 63438924
1-(2,6-difluoro-4-methoxyphenyl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine
CID 54880468
(S)-(4-methoxyphenyl)-(5-methylthiophen-2-yl)methanol
CID 40535084
N-[(2,4-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 43488164
2-(1-bromopropyl)-1,3,5-trimethoxybenzene
CID 61098697

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene?
The IUPAC name of 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene (CID 61096894) is 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene.
What is the SMILES notation for 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene?
The canonical SMILES for 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene is COc1cc(OC)c(C(Br)c2ccc(C)s2)c(OC)c1.
What is the InChIKey of 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene?
The InChIKey is WHNNGVYJAATPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO3S/c1-9-5-6-13(20-9)15(16)14-11(18-3)7-10(17-2)8-12(14)19-4/h5-8,15H,1-4H3.
What are the key properties of 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene?
2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene has a molecular weight of 357.27 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene is sourced from PubChem (CID 61096894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).