2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene

C16H18BrClS — CID 114249314

IUPAC2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene
SMILESCCc1ccc(C(Cl)c2c(C)cc(C)c(Br)c2C)s1
InChIInChI=1S/C16H18BrClS/c1-5-12-6-7-13(19-12)16(18)14-9(2)8-10(3)15(17)11(14)4/h6-8,16H,5H2,1-4H3
InChIKeyWGVXNYIYXCNTKU-UHFFFAOYSA-N
MW357.74 g/mol
LogP6.33
Rot. Bonds3

About 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene

2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene (PubChem CID 114249314) has the molecular formula C16H18BrClS and a molecular weight of 357.74 g/mol. Its IUPAC name is 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene
PubChem CID114249314
Molecular FormulaC16H18BrClS
Molecular Weight357.74 g/mol
Exact Mass356.00
IUPAC Name2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene
SMILESCCc1ccc(C(Cl)c2c(C)cc(C)c(Br)c2C)s1
InChIInChI=1S/C16H18BrClS/c1-5-12-6-7-13(19-12)16(18)14-9(2)8-10(3)15(17)11(14)4/h6-8,16H,5H2,1-4H3
InChIKeyWGVXNYIYXCNTKU-UHFFFAOYSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.74
LogP ≤ 56.33
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-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene?
The IUPAC name of 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene (CID 114249314) is 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene.
What is the SMILES notation for 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene?
The canonical SMILES for 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene is CCc1ccc(C(Cl)c2c(C)cc(C)c(Br)c2C)s1.
What is the InChIKey of 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene?
The InChIKey is WGVXNYIYXCNTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClS/c1-5-12-6-7-13(19-12)16(18)14-9(2)8-10(3)15(17)11(14)4/h6-8,16H,5H2,1-4H3.
What are the key properties of 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene?
2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene has a molecular weight of 357.74 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene is sourced from PubChem (CID 114249314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).