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

C12H8BrCl3S — CID 81476245

IUPAC3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene
SMILESCc1ccc(C(Cl)c2cc(Cl)sc2Cl)cc1Br
InChIInChI=1S/C12H8BrCl3S/c1-6-2-3-7(4-9(6)13)11(15)8-5-10(14)17-12(8)16/h2-5,11H,1H3
InChIKeyQLXPZSIMXYHOMM-UHFFFAOYSA-N
MW370.53 g/mol
LogP6.45
Rot. Bonds2

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

3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene (PubChem CID 81476245) has the molecular formula C12H8BrCl3S and a molecular weight of 370.53 g/mol. Its IUPAC name is 3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene.

Molecular Properties

Compound Name3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene
PubChem CID81476245
Molecular FormulaC12H8BrCl3S
Molecular Weight370.53 g/mol
Exact Mass367.86
IUPAC Name3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene
SMILESCc1ccc(C(Cl)c2cc(Cl)sc2Cl)cc1Br
InChIInChI=1S/C12H8BrCl3S/c1-6-2-3-7(4-9(6)13)11(15)8-5-10(14)17-12(8)16/h2-5,11H,1H3
InChIKeyQLXPZSIMXYHOMM-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene
CID 63436429
2,5-dichloro-3-[chloro-(3,4-difluorophenyl)methyl]thiophene
CID 63436785
3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene
CID 55200123
3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 114021669
2,5-dichloro-3-[chloro-(4-fluorophenyl)methyl]thiophene
CID 63436472
2-bromo-4-[chloro-(3,4-dichlorophenyl)methyl]-1-methylbenzene
CID 81476163
3-bromo-2-chloro-5-[chloro-(2,5-dichlorothiophen-3-yl)methyl]thiophene
CID 107965054
2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene
CID 81476170
1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene
CID 81476007
2-bromo-4-[chloro(phenyl)methyl]-1-methylbenzene
CID 81476239
2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene
CID 81476818
2,5-dichloro-3-[chloro-(3-fluorophenyl)methyl]thiophene
CID 63436522

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene?
The IUPAC name of 3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene (CID 81476245) is 3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene.
What is the SMILES notation for 3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene?
The canonical SMILES for 3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene is Cc1ccc(C(Cl)c2cc(Cl)sc2Cl)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene?
The InChIKey is QLXPZSIMXYHOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrCl3S/c1-6-2-3-7(4-9(6)13)11(15)8-5-10(14)17-12(8)16/h2-5,11H,1H3.
What are the key properties of 3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene?
3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene has a molecular weight of 370.53 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene is sourced from PubChem (CID 81476245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).