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

C13H11BrCl2OS — CID 63445258

IUPAC3-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene
SMILESCOc1ccccc1CC(Br)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H11BrCl2OS/c1-17-11-5-3-2-4-8(11)6-10(14)9-7-12(15)18-13(9)16/h2-5,7,10H,6H2,1H3
InChIKeyVFAIVJGYCXGGQF-UHFFFAOYSA-N
MW366.11 g/mol
LogP5.74
Rot. Bonds4

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

3-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene (PubChem CID 63445258) has the molecular formula C13H11BrCl2OS and a molecular weight of 366.11 g/mol. Its IUPAC name is 3-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene.

Molecular Properties

Compound Name3-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene
PubChem CID63445258
Molecular FormulaC13H11BrCl2OS
Molecular Weight366.11 g/mol
Exact Mass363.91
IUPAC Name3-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene
SMILESCOc1ccccc1CC(Br)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H11BrCl2OS/c1-17-11-5-3-2-4-8(11)6-10(14)9-7-12(15)18-13(9)16/h2-5,7,10H,6H2,1H3
InChIKeyVFAIVJGYCXGGQF-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

3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene
CID 55199934
1-(2,5-dichlorothiophen-3-yl)-N-[2-(2-methoxyphenyl)ethyl]ethanamine
CID 106259694
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene
CID 114028164
2-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-methoxy-4-methylbenzene
CID 63443300
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461469
1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene
CID 105399972
2-(5-bromo-2-methoxyphenyl)-1-(2,5-dichlorothiophen-3-yl)ethanol
CID 107969583
3-bromo-2-chloro-5-[1-chloro-2-(2-methoxyphenyl)ethyl]thiophene
CID 102836398
2-bromo-5-[1-bromo-2-(2-methoxyphenyl)ethyl]thiophene
CID 63443929
3-bromo-2-[1-bromo-2-(2-methoxyphenyl)ethyl]-5-methylthiophene
CID 65278769
3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene
CID 63441042
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene
CID 79756553

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene?
The IUPAC name of 3-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene (CID 63445258) is 3-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene.
What is the SMILES notation for 3-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene?
The canonical SMILES for 3-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene is COc1ccccc1CC(Br)c1cc(Cl)sc1Cl.
What is the InChIKey of 3-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene?
The InChIKey is VFAIVJGYCXGGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2OS/c1-17-11-5-3-2-4-8(11)6-10(14)9-7-12(15)18-13(9)16/h2-5,7,10H,6H2,1H3.
What are the key properties of 3-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene?
3-[1-bromo-2-(2-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-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene is sourced from PubChem (CID 63445258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).