3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene

C12H8Br3ClS — CID 102836721

IUPAC3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene
SMILESCc1ccc(C(Br)c2cc(Br)c(Cl)s2)c(Br)c1
InChIInChI=1S/C12H8Br3ClS/c1-6-2-3-7(8(13)4-6)11(15)10-5-9(14)12(16)17-10/h2-5,11H,1H3
InChIKeyRMWLBXBHKGOALO-UHFFFAOYSA-N
MW459.43 g/mol
LogP6.72
Rot. Bonds2

About 3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene

3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene (PubChem CID 102836721) has the molecular formula C12H8Br3ClS and a molecular weight of 459.43 g/mol. Its IUPAC name is 3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene.

Molecular Properties

Compound Name3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene
PubChem CID102836721
Molecular FormulaC12H8Br3ClS
Molecular Weight459.43 g/mol
Exact Mass455.76
IUPAC Name3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene
SMILESCc1ccc(C(Br)c2cc(Br)c(Cl)s2)c(Br)c1
InChIInChI=1S/C12H8Br3ClS/c1-6-2-3-7(8(13)4-6)11(15)10-5-9(14)12(16)17-10/h2-5,11H,1H3
InChIKeyRMWLBXBHKGOALO-UHFFFAOYSA-N
XLogP6.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 56.72
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

3-bromo-5-[bromo-(4-bromo-2-fluorophenyl)methyl]-2-chlorothiophene
CID 102836918
3-bromo-5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chlorothiophene
CID 102836767
2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene
CID 106863221
2-bromo-3-[bromo-(4-bromo-5-chlorothiophen-2-yl)methyl]furan
CID 106855734
2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene
CID 80534660
3-bromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835836
2,3-dibromo-5-[bromo-(4-bromo-5-chlorothiophen-2-yl)methyl]thiophene
CID 102836981
5-[bromo-(4-bromo-2-methylphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764936
3-bromo-5-[bromo-(2,6-dichlorophenyl)methyl]-2-chlorothiophene
CID 102836792
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene
CID 107991587
3-bromo-5-[bromo-(3-bromophenyl)methyl]-2-chlorothiophene
CID 102836839
3-bromo-5-[bromo-(4-methylsulfanylphenyl)methyl]-2-chlorothiophene
CID 102837148

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene?
The IUPAC name of 3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene (CID 102836721) is 3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene.
What is the SMILES notation for 3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene?
The canonical SMILES for 3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene is Cc1ccc(C(Br)c2cc(Br)c(Cl)s2)c(Br)c1.
What is the InChIKey of 3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene?
The InChIKey is RMWLBXBHKGOALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br3ClS/c1-6-2-3-7(8(13)4-6)11(15)10-5-9(14)12(16)17-10/h2-5,11H,1H3.
What are the key properties of 3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene?
3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene has a molecular weight of 459.43 g/mol, XLogP of 6.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene is sourced from PubChem (CID 102836721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).