2-[(3-bromo-5-chlorophenyl)-chloromethyl]-5-tert-butylthiophene

C15H15BrCl2S — CID 114020890

IUPAC2-[(3-bromo-5-chlorophenyl)-chloromethyl]-5-tert-butylthiophene
SMILESCC(C)(C)c1ccc(C(Cl)c2cc(Cl)cc(Br)c2)s1
InChIInChI=1S/C15H15BrCl2S/c1-15(2,3)13-5-4-12(19-13)14(18)9-6-10(16)8-11(17)7-9/h4-8,14H,1-3H3
InChIKeyUWADXZVZVZHKNR-UHFFFAOYSA-N
MW378.16 g/mol
LogP6.79
Rot. Bonds2

About 2-[(3-bromo-5-chlorophenyl)-chloromethyl]-5-tert-butylthiophene

2-[(3-bromo-5-chlorophenyl)-chloromethyl]-5-tert-butylthiophene (PubChem CID 114020890) has the molecular formula C15H15BrCl2S and a molecular weight of 378.16 g/mol. Its IUPAC name is 2-[(3-bromo-5-chlorophenyl)-chloromethyl]-5-tert-butylthiophene.

Molecular Properties

Compound Name2-[(3-bromo-5-chlorophenyl)-chloromethyl]-5-tert-butylthiophene
PubChem CID114020890
Molecular FormulaC15H15BrCl2S
Molecular Weight378.16 g/mol
Exact Mass375.95
IUPAC Name2-[(3-bromo-5-chlorophenyl)-chloromethyl]-5-tert-butylthiophene
SMILESCC(C)(C)c1ccc(C(Cl)c2cc(Cl)cc(Br)c2)s1
InChIInChI=1S/C15H15BrCl2S/c1-15(2,3)13-5-4-12(19-13)14(18)9-6-10(16)8-11(17)7-9/h4-8,14H,1-3H3
InChIKeyUWADXZVZVZHKNR-UHFFFAOYSA-N
XLogP6.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.16
LogP ≤ 56.79
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-[(3-bromo-5-chlorophenyl)-chloromethyl]-5-tert-butylthiophene?
The IUPAC name of 2-[(3-bromo-5-chlorophenyl)-chloromethyl]-5-tert-butylthiophene (CID 114020890) is 2-[(3-bromo-5-chlorophenyl)-chloromethyl]-5-tert-butylthiophene.
What is the SMILES notation for 2-[(3-bromo-5-chlorophenyl)-chloromethyl]-5-tert-butylthiophene?
The canonical SMILES for 2-[(3-bromo-5-chlorophenyl)-chloromethyl]-5-tert-butylthiophene is CC(C)(C)c1ccc(C(Cl)c2cc(Cl)cc(Br)c2)s1.
What is the InChIKey of 2-[(3-bromo-5-chlorophenyl)-chloromethyl]-5-tert-butylthiophene?
The InChIKey is UWADXZVZVZHKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrCl2S/c1-15(2,3)13-5-4-12(19-13)14(18)9-6-10(16)8-11(17)7-9/h4-8,14H,1-3H3.
What are the key properties of 2-[(3-bromo-5-chlorophenyl)-chloromethyl]-5-tert-butylthiophene?
2-[(3-bromo-5-chlorophenyl)-chloromethyl]-5-tert-butylthiophene has a molecular weight of 378.16 g/mol, XLogP of 6.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-chlorophenyl)-chloromethyl]-5-tert-butylthiophene is sourced from PubChem (CID 114020890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).