2-[bromo-(4-tert-butylphenyl)methyl]-4-methoxythiophene

C16H19BrOS — CID 81125160

IUPAC2-[bromo-(4-tert-butylphenyl)methyl]-4-methoxythiophene
SMILESCOc1csc(C(Br)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C16H19BrOS/c1-16(2,3)12-7-5-11(6-8-12)15(17)14-9-13(18-4)10-19-14/h5-10,15H,1-4H3
InChIKeyRJJVYMRMMACUPV-UHFFFAOYSA-N
MW339.30 g/mol
LogP5.54
Rot. Bonds3

About 2-[bromo-(4-tert-butylphenyl)methyl]-4-methoxythiophene

2-[bromo-(4-tert-butylphenyl)methyl]-4-methoxythiophene (PubChem CID 81125160) has the molecular formula C16H19BrOS and a molecular weight of 339.30 g/mol. Its IUPAC name is 2-[bromo-(4-tert-butylphenyl)methyl]-4-methoxythiophene.

Molecular Properties

Compound Name2-[bromo-(4-tert-butylphenyl)methyl]-4-methoxythiophene
PubChem CID81125160
Molecular FormulaC16H19BrOS
Molecular Weight339.30 g/mol
Exact Mass338.03
IUPAC Name2-[bromo-(4-tert-butylphenyl)methyl]-4-methoxythiophene
SMILESCOc1csc(C(Br)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C16H19BrOS/c1-16(2,3)12-7-5-11(6-8-12)15(17)14-9-13(18-4)10-19-14/h5-10,15H,1-4H3
InChIKeyRJJVYMRMMACUPV-UHFFFAOYSA-N
XLogP5.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.30
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-tert-butylphenyl)methyl]-4-methoxythiophene?
The IUPAC name of 2-[bromo-(4-tert-butylphenyl)methyl]-4-methoxythiophene (CID 81125160) is 2-[bromo-(4-tert-butylphenyl)methyl]-4-methoxythiophene.
What is the SMILES notation for 2-[bromo-(4-tert-butylphenyl)methyl]-4-methoxythiophene?
The canonical SMILES for 2-[bromo-(4-tert-butylphenyl)methyl]-4-methoxythiophene is COc1csc(C(Br)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 2-[bromo-(4-tert-butylphenyl)methyl]-4-methoxythiophene?
The InChIKey is RJJVYMRMMACUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrOS/c1-16(2,3)12-7-5-11(6-8-12)15(17)14-9-13(18-4)10-19-14/h5-10,15H,1-4H3.
What are the key properties of 2-[bromo-(4-tert-butylphenyl)methyl]-4-methoxythiophene?
2-[bromo-(4-tert-butylphenyl)methyl]-4-methoxythiophene has a molecular weight of 339.30 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-tert-butylphenyl)methyl]-4-methoxythiophene is sourced from PubChem (CID 81125160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).