5-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-2-methylthiophene

C13H11Br2ClS — CID 81116910

IUPAC5-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-2-methylthiophene
SMILESCc1ccc(Br)c(C(Cl)c2cc(Br)sc2C)c1
InChIInChI=1S/C13H11Br2ClS/c1-7-3-4-11(14)10(5-7)13(16)9-6-12(15)17-8(9)2/h3-6,13H,1-2H3
InChIKeyCRMARXXXUJASOG-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.22
Rot. Bonds2

About 5-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-2-methylthiophene

5-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-2-methylthiophene (PubChem CID 81116910) has the molecular formula C13H11Br2ClS and a molecular weight of 394.56 g/mol. Its IUPAC name is 5-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-2-methylthiophene.

Molecular Properties

Compound Name5-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-2-methylthiophene
PubChem CID81116910
Molecular FormulaC13H11Br2ClS
Molecular Weight394.56 g/mol
Exact Mass391.86
IUPAC Name5-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-2-methylthiophene
SMILESCc1ccc(Br)c(C(Cl)c2cc(Br)sc2C)c1
InChIInChI=1S/C13H11Br2ClS/c1-7-3-4-11(14)10(5-7)13(16)9-6-12(15)17-8(9)2/h3-6,13H,1-2H3
InChIKeyCRMARXXXUJASOG-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.22
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

1-bromo-4-[(2-bromo-5-methylphenyl)-chloromethyl]-2,5-dimethylbenzene
CID 81112789
1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene
CID 113319625
2-[(2-bromo-5-methylphenyl)-chloromethyl]-5-ethylthiophene
CID 81111630
5-bromo-3-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-methylthiophene
CID 114560698
1,4-dibromo-2-[chloro-(2,4-dimethylphenyl)methyl]benzene
CID 63429818
7-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-1-benzothiophene
CID 81152926
1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81116914
(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methanol
CID 81111173
1-bromo-2-[chloro-(3,4-dichlorophenyl)methyl]-4-methylbenzene
CID 81111875
N-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 81110568
1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene
CID 81112235
2,5-dibromo-3-[(4-bromo-5-methylthiophen-2-yl)-chloromethyl]thiophene
CID 107965047

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-2-methylthiophene?
The IUPAC name of 5-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-2-methylthiophene (CID 81116910) is 5-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-2-methylthiophene.
What is the SMILES notation for 5-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-2-methylthiophene?
The canonical SMILES for 5-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-2-methylthiophene is Cc1ccc(Br)c(C(Cl)c2cc(Br)sc2C)c1.
What is the InChIKey of 5-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-2-methylthiophene?
The InChIKey is CRMARXXXUJASOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClS/c1-7-3-4-11(14)10(5-7)13(16)9-6-12(15)17-8(9)2/h3-6,13H,1-2H3.
What are the key properties of 5-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-2-methylthiophene?
5-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-2-methylthiophene has a molecular weight of 394.56 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-2-methylthiophene is sourced from PubChem (CID 81116910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).