3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene

C13H11BrCl2OS — CID 55199934

IUPAC3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene
SMILESCOc1ccc(CC(Br)c2cc(Cl)sc2Cl)cc1
InChIInChI=1S/C13H11BrCl2OS/c1-17-9-4-2-8(3-5-9)6-11(14)10-7-12(15)18-13(10)16/h2-5,7,11H,6H2,1H3
InChIKeyYSIZTBDFDCFDTR-UHFFFAOYSA-N
MW366.11 g/mol
LogP5.74
Rot. Bonds4

About 3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene

3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene (PubChem CID 55199934) has the molecular formula C13H11BrCl2OS and a molecular weight of 366.11 g/mol. Its IUPAC name is 3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene.

Molecular Properties

Compound Name3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene
PubChem CID55199934
Molecular FormulaC13H11BrCl2OS
Molecular Weight366.11 g/mol
Exact Mass363.91
IUPAC Name3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene
SMILESCOc1ccc(CC(Br)c2cc(Cl)sc2Cl)cc1
InChIInChI=1S/C13H11BrCl2OS/c1-17-9-4-2-8(3-5-9)6-11(14)10-7-12(15)18-13(10)16/h2-5,7,11H,6H2,1H3
InChIKeyYSIZTBDFDCFDTR-UHFFFAOYSA-N
XLogP5.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.11
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dichlorothiophen-3-yl)-2-(4-methoxyphenyl)ethanol
CID 61081417
3-[bromo-(4-methoxyphenyl)methyl]-2,5-dichlorothiophene
CID 63444952
3-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene
CID 63445258
4-bromo-1-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-chlorobenzene
CID 63542411
3-[1-bromo-2-(3-bromophenyl)ethyl]-2,5-dichlorothiophene
CID 55199742
4-bromo-1-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-methoxybenzene
CID 115370103
3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene
CID 55197831
5-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,4-dimethyl-1,3-thiazole
CID 114034096
1-(2,5-dichlorothiophen-3-yl)-2-(4-methoxyphenyl)ethanone
CID 43167322
1-[1-bromo-2-(4-fluorophenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 63443286
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437164
3-[bromo-(4-ethylphenyl)methyl]-2,5-dichlorothiophene
CID 63444720

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene?
The IUPAC name of 3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene (CID 55199934) is 3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene.
What is the SMILES notation for 3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene?
The canonical SMILES for 3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene is COc1ccc(CC(Br)c2cc(Cl)sc2Cl)cc1.
What is the InChIKey of 3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene?
The InChIKey is YSIZTBDFDCFDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2OS/c1-17-9-4-2-8(3-5-9)6-11(14)10-7-12(15)18-13(10)16/h2-5,7,11H,6H2,1H3.
What are the key properties of 3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene?
3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene has a molecular weight of 366.11 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene is sourced from PubChem (CID 55199934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).