2-[(2-bromo-5-iodophenyl)-chloromethyl]-5-tert-butylthiophene

C15H15BrClIS — CID 114026313

IUPAC2-[(2-bromo-5-iodophenyl)-chloromethyl]-5-tert-butylthiophene
SMILESCC(C)(C)c1ccc(C(Cl)c2cc(I)ccc2Br)s1
InChIInChI=1S/C15H15BrClIS/c1-15(2,3)13-7-6-12(19-13)14(17)10-8-9(18)4-5-11(10)16/h4-8,14H,1-3H3
InChIKeyZZUMCHAFWFZJTB-UHFFFAOYSA-N
MW469.61 g/mol
LogP6.74
Rot. Bonds2

About 2-[(2-bromo-5-iodophenyl)-chloromethyl]-5-tert-butylthiophene

2-[(2-bromo-5-iodophenyl)-chloromethyl]-5-tert-butylthiophene (PubChem CID 114026313) has the molecular formula C15H15BrClIS and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[(2-bromo-5-iodophenyl)-chloromethyl]-5-tert-butylthiophene.

Molecular Properties

Compound Name2-[(2-bromo-5-iodophenyl)-chloromethyl]-5-tert-butylthiophene
PubChem CID114026313
Molecular FormulaC15H15BrClIS
Molecular Weight469.61 g/mol
Exact Mass467.88
IUPAC Name2-[(2-bromo-5-iodophenyl)-chloromethyl]-5-tert-butylthiophene
SMILESCC(C)(C)c1ccc(C(Cl)c2cc(I)ccc2Br)s1
InChIInChI=1S/C15H15BrClIS/c1-15(2,3)13-7-6-12(19-13)14(17)10-8-9(18)4-5-11(10)16/h4-8,14H,1-3H3
InChIKeyZZUMCHAFWFZJTB-UHFFFAOYSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 56.74
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'}

Analyze 2-[(2-bromo-5-iodophenyl)-chloromethyl]-5-tert-butylthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-iodophenyl)-chloromethyl]-5-tert-butylthiophene?
The IUPAC name of 2-[(2-bromo-5-iodophenyl)-chloromethyl]-5-tert-butylthiophene (CID 114026313) is 2-[(2-bromo-5-iodophenyl)-chloromethyl]-5-tert-butylthiophene.
What is the SMILES notation for 2-[(2-bromo-5-iodophenyl)-chloromethyl]-5-tert-butylthiophene?
The canonical SMILES for 2-[(2-bromo-5-iodophenyl)-chloromethyl]-5-tert-butylthiophene is CC(C)(C)c1ccc(C(Cl)c2cc(I)ccc2Br)s1.
What is the InChIKey of 2-[(2-bromo-5-iodophenyl)-chloromethyl]-5-tert-butylthiophene?
The InChIKey is ZZUMCHAFWFZJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClIS/c1-15(2,3)13-7-6-12(19-13)14(17)10-8-9(18)4-5-11(10)16/h4-8,14H,1-3H3.
What are the key properties of 2-[(2-bromo-5-iodophenyl)-chloromethyl]-5-tert-butylthiophene?
2-[(2-bromo-5-iodophenyl)-chloromethyl]-5-tert-butylthiophene has a molecular weight of 469.61 g/mol, XLogP of 6.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-iodophenyl)-chloromethyl]-5-tert-butylthiophene is sourced from PubChem (CID 114026313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).