3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene

C14H12BrCl3OS — CID 107964976

IUPAC3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene
SMILESCOc1c(C)cc(Br)c(C)c1C(Cl)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H12BrCl3OS/c1-6-4-9(15)7(2)11(13(6)19-3)12(17)8-5-10(16)20-14(8)18/h4-5,12H,1-3H3
InChIKeyBORPKJOPCUWSSO-UHFFFAOYSA-N
MW414.58 g/mol
LogP6.77
Rot. Bonds3

About 3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene

3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene (PubChem CID 107964976) has the molecular formula C14H12BrCl3OS and a molecular weight of 414.58 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene
PubChem CID107964976
Molecular FormulaC14H12BrCl3OS
Molecular Weight414.58 g/mol
Exact Mass411.89
IUPAC Name3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene
SMILESCOc1c(C)cc(Br)c(C)c1C(Cl)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H12BrCl3OS/c1-6-4-9(15)7(2)11(13(6)19-3)12(17)8-5-10(16)20-14(8)18/h4-5,12H,1-3H3
InChIKeyBORPKJOPCUWSSO-UHFFFAOYSA-N
XLogP6.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 56.77
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

3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 114021669
2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 107964575
1-bromo-3-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2,5-dimethylbenzene
CID 107959131
3-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-2,4,5-trimethylfuran
CID 65152236
3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 81476245
1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene
CID 107099369
2,5-dichloro-3-[chloro-(3,5-dimethoxyphenyl)methyl]thiophene
CID 63436479
1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107961308
(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103401379
3-bromo-2-chloro-5-[chloro-(2,5-dichlorothiophen-3-yl)methyl]thiophene
CID 107965054
1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene
CID 114375192
2,5-dichloro-3-[chloro-(2,3,4,5,6-pentafluorophenyl)methyl]thiophene
CID 63436337

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene?
The IUPAC name of 3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene (CID 107964976) is 3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene.
What is the SMILES notation for 3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene?
The canonical SMILES for 3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene is COc1c(C)cc(Br)c(C)c1C(Cl)c1cc(Cl)sc1Cl.
What is the InChIKey of 3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene?
The InChIKey is BORPKJOPCUWSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl3OS/c1-6-4-9(15)7(2)11(13(6)19-3)12(17)8-5-10(16)20-14(8)18/h4-5,12H,1-3H3.
What are the key properties of 3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene?
3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene has a molecular weight of 414.58 g/mol, XLogP of 6.77, 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-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene is sourced from PubChem (CID 107964976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).