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

C13H12Br2S — CID 63444428

IUPAC2-bromo-5-[bromo-(3,5-dimethylphenyl)methyl]thiophene
SMILESCc1cc(C)cc(C(Br)c2ccc(Br)s2)c1
InChIInChI=1S/C13H12Br2S/c1-8-5-9(2)7-10(6-8)13(15)11-3-4-12(14)16-11/h3-7,13H,1-2H3
InChIKeyUQSFMMHNZVYZSU-UHFFFAOYSA-N
MW360.11 g/mol
LogP5.61
Rot. Bonds2

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

2-bromo-5-[bromo-(3,5-dimethylphenyl)methyl]thiophene (PubChem CID 63444428) has the molecular formula C13H12Br2S and a molecular weight of 360.11 g/mol. Its IUPAC name is 2-bromo-5-[bromo-(3,5-dimethylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[bromo-(3,5-dimethylphenyl)methyl]thiophene
PubChem CID63444428
Molecular FormulaC13H12Br2S
Molecular Weight360.11 g/mol
Exact Mass357.90
IUPAC Name2-bromo-5-[bromo-(3,5-dimethylphenyl)methyl]thiophene
SMILESCc1cc(C)cc(C(Br)c2ccc(Br)s2)c1
InChIInChI=1S/C13H12Br2S/c1-8-5-9(2)7-10(6-8)13(15)11-3-4-12(14)16-11/h3-7,13H,1-2H3
InChIKeyUQSFMMHNZVYZSU-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.11
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[bromo-(3,5-dimethylphenyl)methyl]thiophene?
The IUPAC name of 2-bromo-5-[bromo-(3,5-dimethylphenyl)methyl]thiophene (CID 63444428) is 2-bromo-5-[bromo-(3,5-dimethylphenyl)methyl]thiophene.
What is the SMILES notation for 2-bromo-5-[bromo-(3,5-dimethylphenyl)methyl]thiophene?
The canonical SMILES for 2-bromo-5-[bromo-(3,5-dimethylphenyl)methyl]thiophene is Cc1cc(C)cc(C(Br)c2ccc(Br)s2)c1.
What is the InChIKey of 2-bromo-5-[bromo-(3,5-dimethylphenyl)methyl]thiophene?
The InChIKey is UQSFMMHNZVYZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2S/c1-8-5-9(2)7-10(6-8)13(15)11-3-4-12(14)16-11/h3-7,13H,1-2H3.
What are the key properties of 2-bromo-5-[bromo-(3,5-dimethylphenyl)methyl]thiophene?
2-bromo-5-[bromo-(3,5-dimethylphenyl)methyl]thiophene has a molecular weight of 360.11 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[bromo-(3,5-dimethylphenyl)methyl]thiophene is sourced from PubChem (CID 63444428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).