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

C13H10Br3ClS — CID 114021686

IUPAC2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene
SMILESCc1cc(Cl)c(C(Br)c2cc(Br)sc2Br)cc1C
InChIInChI=1S/C13H10Br3ClS/c1-6-3-8(10(17)4-7(6)2)12(15)9-5-11(14)18-13(9)16/h3-5,12H,1-2H3
InChIKeyPUVVOADVLBNBMI-UHFFFAOYSA-N
MW473.46 g/mol
LogP7.03
Rot. Bonds2

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

2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene (PubChem CID 114021686) has the molecular formula C13H10Br3ClS and a molecular weight of 473.46 g/mol. Its IUPAC name is 2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene
PubChem CID114021686
Molecular FormulaC13H10Br3ClS
Molecular Weight473.46 g/mol
Exact Mass469.77
IUPAC Name2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene
SMILESCc1cc(Cl)c(C(Br)c2cc(Br)sc2Br)cc1C
InChIInChI=1S/C13H10Br3ClS/c1-6-3-8(10(17)4-7(6)2)12(15)9-5-11(14)18-13(9)16/h3-5,12H,1-2H3
InChIKeyPUVVOADVLBNBMI-UHFFFAOYSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 57.03
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-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 107964738
3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-4-methylthiophene
CID 115484917
1-[bromo-(5-bromo-2-methylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319646
1-[bromo-(4-bromo-2-methylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319689
2,5-dibromo-3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
CID 107964619
2,5-dibromo-3-[bromo-(3-bromo-4-methylphenyl)methyl]thiophene
CID 81475828
2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
CID 107964666
1-[bromo-(3-bromo-2-chlorophenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113403111
1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319692
1-(1-bromo-2,2-dimethylpropyl)-2-chloro-4,5-dimethylbenzene
CID 115484786
2,5-dibromo-3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene
CID 107964535
2,5-dibromo-3-[bromo-(4-chloro-3-fluorophenyl)methyl]thiophene
CID 107991759

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene (CID 114021686) is 2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene is Cc1cc(Cl)c(C(Br)c2cc(Br)sc2Br)cc1C.
What is the InChIKey of 2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene?
The InChIKey is PUVVOADVLBNBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br3ClS/c1-6-3-8(10(17)4-7(6)2)12(15)9-5-11(14)18-13(9)16/h3-5,12H,1-2H3.
What are the key properties of 2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene?
2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene has a molecular weight of 473.46 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene is sourced from PubChem (CID 114021686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).