3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene

C12H9BrCl2OS — CID 55197831

IUPAC3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene
SMILESCOc1cccc(C(Br)c2cc(Cl)sc2Cl)c1
InChIInChI=1S/C12H9BrCl2OS/c1-16-8-4-2-3-7(5-8)11(13)9-6-10(14)17-12(9)15/h2-6,11H,1H3
InChIKeyLREALJHNTUTOGJ-UHFFFAOYSA-N
MW352.08 g/mol
LogP5.55
Rot. Bonds3

About 3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene

3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene (PubChem CID 55197831) has the molecular formula C12H9BrCl2OS and a molecular weight of 352.08 g/mol. Its IUPAC name is 3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene.

Molecular Properties

Compound Name3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene
PubChem CID55197831
Molecular FormulaC12H9BrCl2OS
Molecular Weight352.08 g/mol
Exact Mass349.89
IUPAC Name3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene
SMILESCOc1cccc(C(Br)c2cc(Cl)sc2Cl)c1
InChIInChI=1S/C12H9BrCl2OS/c1-16-8-4-2-3-7(5-8)11(13)9-6-10(14)17-12(9)15/h2-6,11H,1H3
InChIKeyLREALJHNTUTOGJ-UHFFFAOYSA-N
XLogP5.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.08
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene 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

N-[(2,5-dichlorothiophen-3-yl)-(3-methoxyphenyl)methyl]ethanamine
CID 43493094
3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene
CID 55200123
1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene
CID 63437203
2,5-dichloro-3-[chloro-(3,5-dimethoxyphenyl)methyl]thiophene
CID 63436479
1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene
CID 63438319
1-[bromo-[3-(difluoromethoxy)phenyl]methyl]-2-chloro-4-methoxybenzene
CID 63442982
(2,5-dichlorothiophen-3-yl)-(3-propan-2-yloxyphenyl)methanol
CID 62919997
3-[bromo-(4-ethylphenyl)methyl]-2,5-dichlorothiophene
CID 63444720
3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene
CID 55199934
2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene
CID 79991701
2,5-dichloro-3-[chloro-[3-(difluoromethoxy)phenyl]methyl]thiophene
CID 63436738
2-bromo-2-(3-methoxyphenyl)ethanol
CID 22371552

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene?
The IUPAC name of 3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene (CID 55197831) is 3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene.
What is the SMILES notation for 3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene?
The canonical SMILES for 3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene is COc1cccc(C(Br)c2cc(Cl)sc2Cl)c1.
What is the InChIKey of 3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene?
The InChIKey is LREALJHNTUTOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2OS/c1-16-8-4-2-3-7(5-8)11(13)9-6-10(14)17-12(9)15/h2-6,11H,1H3.
What are the key properties of 3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene?
3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene has a molecular weight of 352.08 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene is sourced from PubChem (CID 55197831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).