3-[1-bromo-2-(4-chlorophenyl)ethyl]-2,5-dimethylthiophene

C14H14BrClS — CID 55198965

IUPAC3-[1-bromo-2-(4-chlorophenyl)ethyl]-2,5-dimethylthiophene
SMILESCc1cc(C(Br)Cc2ccc(Cl)cc2)c(C)s1
InChIInChI=1S/C14H14BrClS/c1-9-7-13(10(2)17-9)14(15)8-11-3-5-12(16)6-4-11/h3-7,14H,8H2,1-2H3
InChIKeyXDQIDHISOWXUEM-UHFFFAOYSA-N
MW329.69 g/mol
LogP5.70
Rot. Bonds3

About 3-[1-bromo-2-(4-chlorophenyl)ethyl]-2,5-dimethylthiophene

3-[1-bromo-2-(4-chlorophenyl)ethyl]-2,5-dimethylthiophene (PubChem CID 55198965) has the molecular formula C14H14BrClS and a molecular weight of 329.69 g/mol. Its IUPAC name is 3-[1-bromo-2-(4-chlorophenyl)ethyl]-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-[1-bromo-2-(4-chlorophenyl)ethyl]-2,5-dimethylthiophene
PubChem CID55198965
Molecular FormulaC14H14BrClS
Molecular Weight329.69 g/mol
Exact Mass327.97
IUPAC Name3-[1-bromo-2-(4-chlorophenyl)ethyl]-2,5-dimethylthiophene
SMILESCc1cc(C(Br)Cc2ccc(Cl)cc2)c(C)s1
InChIInChI=1S/C14H14BrClS/c1-9-7-13(10(2)17-9)14(15)8-11-3-5-12(16)6-4-11/h3-7,14H,8H2,1-2H3
InChIKeyXDQIDHISOWXUEM-UHFFFAOYSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.69
LogP ≤ 55.70
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 3-[1-bromo-2-(4-chlorophenyl)ethyl]-2,5-dimethylthiophene?
The IUPAC name of 3-[1-bromo-2-(4-chlorophenyl)ethyl]-2,5-dimethylthiophene (CID 55198965) is 3-[1-bromo-2-(4-chlorophenyl)ethyl]-2,5-dimethylthiophene.
What is the SMILES notation for 3-[1-bromo-2-(4-chlorophenyl)ethyl]-2,5-dimethylthiophene?
The canonical SMILES for 3-[1-bromo-2-(4-chlorophenyl)ethyl]-2,5-dimethylthiophene is Cc1cc(C(Br)Cc2ccc(Cl)cc2)c(C)s1.
What is the InChIKey of 3-[1-bromo-2-(4-chlorophenyl)ethyl]-2,5-dimethylthiophene?
The InChIKey is XDQIDHISOWXUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClS/c1-9-7-13(10(2)17-9)14(15)8-11-3-5-12(16)6-4-11/h3-7,14H,8H2,1-2H3.
What are the key properties of 3-[1-bromo-2-(4-chlorophenyl)ethyl]-2,5-dimethylthiophene?
3-[1-bromo-2-(4-chlorophenyl)ethyl]-2,5-dimethylthiophene has a molecular weight of 329.69 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(4-chlorophenyl)ethyl]-2,5-dimethylthiophene is sourced from PubChem (CID 55198965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).