2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene

C13H12BrIS — CID 81158756

IUPAC2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Br)c2ccc(I)cc2)s1
InChIInChI=1S/C13H12BrIS/c1-8-7-9(2)16-13(8)12(14)10-3-5-11(15)6-4-10/h3-7,12H,1-2H3
InChIKeyAZSLJDACXKNCBE-UHFFFAOYSA-N
MW407.11 g/mol
LogP5.45
Rot. Bonds2

About 2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene

2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene (PubChem CID 81158756) has the molecular formula C13H12BrIS and a molecular weight of 407.11 g/mol. Its IUPAC name is 2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene
PubChem CID81158756
Molecular FormulaC13H12BrIS
Molecular Weight407.11 g/mol
Exact Mass405.89
IUPAC Name2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Br)c2ccc(I)cc2)s1
InChIInChI=1S/C13H12BrIS/c1-8-7-9(2)16-13(8)12(14)10-3-5-11(15)6-4-10/h3-7,12H,1-2H3
InChIKeyAZSLJDACXKNCBE-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.11
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene
CID 81158011
2-[bromo-(5-bromothiophen-3-yl)methyl]-3,5-dimethylthiophene
CID 107964928
2-[bromo-(4-bromo-2-methylphenyl)methyl]-3,5-dimethylthiophene
CID 81158840
2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene
CID 81158563
2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene
CID 82816050
2-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,5-dimethylthiophene
CID 81158554
2-[bromo-(2-chloro-4-methylphenyl)methyl]-3,5-dimethylthiophene
CID 106863236
2-[bromo-(5-chloro-2-fluorophenyl)methyl]-3,5-dimethylthiophene
CID 81158655
3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene
CID 65283694
2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene
CID 81157909
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene
CID 107992094
2-[bromo-(3-chloro-2-methylphenyl)methyl]-3,5-dimethylthiophene
CID 107099335

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene?
The IUPAC name of 2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene (CID 81158756) is 2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene is Cc1cc(C)c(C(Br)c2ccc(I)cc2)s1.
What is the InChIKey of 2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene?
The InChIKey is AZSLJDACXKNCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrIS/c1-8-7-9(2)16-13(8)12(14)10-3-5-11(15)6-4-10/h3-7,12H,1-2H3.
What are the key properties of 2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene?
2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene has a molecular weight of 407.11 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene is sourced from PubChem (CID 81158756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).