2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene

C12H9BrCl2S — CID 81476818

IUPAC2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene
SMILESCc1ccc(C(Cl)c2sccc2Cl)cc1Br
InChIInChI=1S/C12H9BrCl2S/c1-7-2-3-8(6-9(7)13)11(15)12-10(14)4-5-16-12/h2-6,11H,1H3
InChIKeyFVQXWXJLNSKYAR-UHFFFAOYSA-N
MW336.08 g/mol
LogP5.80
Rot. Bonds2

About 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene

2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene (PubChem CID 81476818) has the molecular formula C12H9BrCl2S and a molecular weight of 336.08 g/mol. Its IUPAC name is 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene.

Molecular Properties

Compound Name2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene
PubChem CID81476818
Molecular FormulaC12H9BrCl2S
Molecular Weight336.08 g/mol
Exact Mass333.90
IUPAC Name2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene
SMILESCc1ccc(C(Cl)c2sccc2Cl)cc1Br
InChIInChI=1S/C12H9BrCl2S/c1-7-2-3-8(6-9(7)13)11(15)12-10(14)4-5-16-12/h2-6,11H,1H3
InChIKeyFVQXWXJLNSKYAR-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.08
LogP ≤ 55.80
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-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene
CID 80530319
2-bromo-4-[chloro-(3,4-dichlorophenyl)methyl]-1-methylbenzene
CID 81476163
3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene
CID 80640930
2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene
CID 81476170
2-[chloro-(3-chlorothiophen-2-yl)methyl]-3-methylthiophene
CID 80530251
2-bromo-4-[chloro(phenyl)methyl]-1-methylbenzene
CID 81476239
3-chloro-2-[chloro-(4-iodophenyl)methyl]thiophene
CID 80530382
3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene
CID 80530507
3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 81476245
2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene
CID 107992087
3-bromo-2-[(3-bromo-4-fluorophenyl)-chloromethyl]thiophene
CID 79747373
2-chloro-5-[chloro-(3-chlorothiophen-2-yl)methyl]-3-methylthiophene
CID 102764724

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene?
The IUPAC name of 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene (CID 81476818) is 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene.
What is the SMILES notation for 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene?
The canonical SMILES for 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene is Cc1ccc(C(Cl)c2sccc2Cl)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene?
The InChIKey is FVQXWXJLNSKYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2S/c1-7-2-3-8(6-9(7)13)11(15)12-10(14)4-5-16-12/h2-6,11H,1H3.
What are the key properties of 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene?
2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene has a molecular weight of 336.08 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene is sourced from PubChem (CID 81476818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).