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

C13H12BrClO2S — CID 61085407

IUPAC2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]thiophene
SMILESCOc1cc(Br)c(C(Cl)c2cccs2)cc1OC
InChIInChI=1S/C13H12BrClO2S/c1-16-10-6-8(9(14)7-11(10)17-2)13(15)12-4-3-5-18-12/h3-7,13H,1-2H3
InChIKeyYHDGEOZDNZQEDN-UHFFFAOYSA-N
MW347.66 g/mol
LogP4.86
Rot. Bonds4

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

2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]thiophene (PubChem CID 61085407) has the molecular formula C13H12BrClO2S and a molecular weight of 347.66 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]thiophene.

Molecular Properties

Compound Name2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]thiophene
PubChem CID61085407
Molecular FormulaC13H12BrClO2S
Molecular Weight347.66 g/mol
Exact Mass345.94
IUPAC Name2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]thiophene
SMILESCOc1cc(Br)c(C(Cl)c2cccs2)cc1OC
InChIInChI=1S/C13H12BrClO2S/c1-16-10-6-8(9(14)7-11(10)17-2)13(15)12-4-3-5-18-12/h3-7,13H,1-2H3
InChIKeyYHDGEOZDNZQEDN-UHFFFAOYSA-N
XLogP4.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.66
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

1-bromo-2-[chloro-(2-methoxyphenyl)methyl]-4,5-dimethoxybenzene
CID 61084783
1-bromo-2-[(4-bromophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 63432397
(S)-(4-bromo-2,5-dimethoxyphenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171214723
1-bromo-2-[(3-bromophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 63432172
1-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 107991493
1-(2-bromo-4,5-dimethoxyphenyl)-2-thiophen-2-ylethanol
CID 65146026
1-bromo-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 81481122
1-bromo-2-[(5-bromo-2-chlorophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 63432256
1-bromo-2-[chloro-(2,4-dimethylphenyl)methyl]-4,5-dimethoxybenzene
CID 63432395
1-bromo-2-[(3-bromo-4-chlorophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 107991491
5-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene
CID 105057143
2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene
CID 63441726

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]thiophene?
The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]thiophene (CID 61085407) is 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]thiophene.
What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]thiophene?
The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]thiophene is COc1cc(Br)c(C(Cl)c2cccs2)cc1OC.
What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]thiophene?
The InChIKey is YHDGEOZDNZQEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClO2S/c1-16-10-6-8(9(14)7-11(10)17-2)13(15)12-4-3-5-18-12/h3-7,13H,1-2H3.
What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]thiophene?
2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]thiophene has a molecular weight of 347.66 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]thiophene is sourced from PubChem (CID 61085407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).