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

C13H10Br3ClS — CID 80538747

IUPAC2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene
SMILESCc1cc(C(Cl)c2cc(Br)c(Br)s2)c(C)cc1Br
InChIInChI=1S/C13H10Br3ClS/c1-6-4-9(14)7(2)3-8(6)12(17)11-5-10(15)13(16)18-11/h3-5,12H,1-2H3
InChIKeyAWJQHWFNBVRHDO-UHFFFAOYSA-N
MW473.46 g/mol
LogP6.98
Rot. Bonds2

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

2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene (PubChem CID 80538747) has the molecular formula C13H10Br3ClS and a molecular weight of 473.46 g/mol. Its IUPAC name is 2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene
PubChem CID80538747
Molecular FormulaC13H10Br3ClS
Molecular Weight473.46 g/mol
Exact Mass469.77
IUPAC Name2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene
SMILESCc1cc(C(Cl)c2cc(Br)c(Br)s2)c(C)cc1Br
InChIInChI=1S/C13H10Br3ClS/c1-6-4-9(14)7(2)3-8(6)12(17)11-5-10(15)13(16)18-11/h3-5,12H,1-2H3
InChIKeyAWJQHWFNBVRHDO-UHFFFAOYSA-N
XLogP6.98
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 ≤ 56.98
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

2,3-dibromo-5-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 80538929
2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene
CID 80538678
2,3-dibromo-5-[chloro-(2,5-dibromothiophen-3-yl)methyl]thiophene
CID 80538783
2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
CID 80538718
1-bromo-4-[(2-bromo-5-methylphenyl)-chloromethyl]-2,5-dimethylbenzene
CID 81112789
2-bromo-5-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-3-methylthiophene
CID 115484725
2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene
CID 80534421
2,3-dibromo-5-[chloro-(5-chloro-2-fluorophenyl)methyl]thiophene
CID 80534385
2,3-dibromo-5-[(2-bromo-5-fluorophenyl)-chloromethyl]thiophene
CID 80534504
2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene
CID 79992124
2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene
CID 80538927
2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene
CID 80534087

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene (CID 80538747) is 2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene is Cc1cc(C(Cl)c2cc(Br)c(Br)s2)c(C)cc1Br.
What is the InChIKey of 2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene?
The InChIKey is AWJQHWFNBVRHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br3ClS/c1-6-4-9(14)7(2)3-8(6)12(17)11-5-10(15)13(16)18-11/h3-5,12H,1-2H3.
What are the key properties of 2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene?
2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene has a molecular weight of 473.46 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene is sourced from PubChem (CID 80538747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).