2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene

C13H11BrCl2S — CID 80533320

IUPAC2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene
SMILESCc1ccc(C(Cl)c2cc(Cl)c(Br)s2)cc1C
InChIInChI=1S/C13H11BrCl2S/c1-7-3-4-9(5-8(7)2)12(16)11-6-10(15)13(14)17-11/h3-6,12H,1-2H3
InChIKeyQGZCCFKHDAAHOV-UHFFFAOYSA-N
MW350.11 g/mol
LogP6.11
Rot. Bonds2

About 2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene

2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene (PubChem CID 80533320) has the molecular formula C13H11BrCl2S and a molecular weight of 350.11 g/mol. Its IUPAC name is 2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene
PubChem CID80533320
Molecular FormulaC13H11BrCl2S
Molecular Weight350.11 g/mol
Exact Mass347.91
IUPAC Name2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene
SMILESCc1ccc(C(Cl)c2cc(Cl)c(Br)s2)cc1C
InChIInChI=1S/C13H11BrCl2S/c1-7-3-4-9(5-8(7)2)12(16)11-6-10(15)13(14)17-11/h3-6,12H,1-2H3
InChIKeyQGZCCFKHDAAHOV-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.11
LogP ≤ 56.11
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-bromo-3-chloro-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene
CID 82816642
2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene
CID 79996665
2-bromo-3-chloro-5-[chloro-(3-fluorophenyl)methyl]thiophene
CID 80533672
2-bromo-3-chloro-5-[chloro-(5-chlorothiophen-2-yl)methyl]thiophene
CID 80533343
2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene
CID 80534421
1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol
CID 80533300
2-bromo-3-chloro-5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]thiophene
CID 103404857
3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene
CID 65278713
3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835325
2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene
CID 80534087
2-bromo-5-[(3-bromo-5-fluorophenyl)-chloromethyl]-3-chlorothiophene
CID 80533678
3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene
CID 102835536

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene?
The IUPAC name of 2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene (CID 80533320) is 2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene.
What is the SMILES notation for 2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene?
The canonical SMILES for 2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene is Cc1ccc(C(Cl)c2cc(Cl)c(Br)s2)cc1C.
What is the InChIKey of 2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene?
The InChIKey is QGZCCFKHDAAHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2S/c1-7-3-4-9(5-8(7)2)12(16)11-6-10(15)13(14)17-11/h3-6,12H,1-2H3.
What are the key properties of 2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene?
2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene has a molecular weight of 350.11 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene is sourced from PubChem (CID 80533320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).