3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene

C13H10BrCl3OS — CID 114021669

IUPAC3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene
SMILESCOc1cc(C)c(Br)cc1C(Cl)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H10BrCl3OS/c1-6-3-10(18-2)7(4-9(6)14)12(16)8-5-11(15)19-13(8)17/h3-5,12H,1-2H3
InChIKeyAMGPMXZQIDZRCU-UHFFFAOYSA-N
MW400.55 g/mol
LogP6.46
Rot. Bonds3

About 3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene

3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene (PubChem CID 114021669) has the molecular formula C13H10BrCl3OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene
PubChem CID114021669
Molecular FormulaC13H10BrCl3OS
Molecular Weight400.55 g/mol
Exact Mass397.87
IUPAC Name3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene
SMILESCOc1cc(C)c(Br)cc1C(Cl)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H10BrCl3OS/c1-6-3-10(18-2)7(4-9(6)14)12(16)8-5-11(15)19-13(8)17/h3-5,12H,1-2H3
InChIKeyAMGPMXZQIDZRCU-UHFFFAOYSA-N
XLogP6.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 107964575
2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene
CID 80538678
1-bromo-5-[(2-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65432019
1-bromo-5-[chloro-(5-chloro-2-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 82891475
1-bromo-5-[chloro-(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65433952
1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 82773177
1-bromo-5-[(4-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65433369
3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 107964976
3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 81476245
1-bromo-5-[chloro-(2-iodophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65432597
1-bromo-5-[chloro-(4-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 65432015
1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene
CID 81473241

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene?
The IUPAC name of 3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene (CID 114021669) is 3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene.
What is the SMILES notation for 3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene?
The canonical SMILES for 3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene is COc1cc(C)c(Br)cc1C(Cl)c1cc(Cl)sc1Cl.
What is the InChIKey of 3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene?
The InChIKey is AMGPMXZQIDZRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl3OS/c1-6-3-10(18-2)7(4-9(6)14)12(16)8-5-11(15)19-13(8)17/h3-5,12H,1-2H3.
What are the key properties of 3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene?
3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene has a molecular weight of 400.55 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene is sourced from PubChem (CID 114021669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).