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

C12H8Br2Cl2S — CID 55199742

IUPAC3-[1-bromo-2-(3-bromophenyl)ethyl]-2,5-dichlorothiophene
SMILESClc1cc(C(Br)Cc2cccc(Br)c2)c(Cl)s1
InChIInChI=1S/C12H8Br2Cl2S/c13-8-3-1-2-7(4-8)5-10(14)9-6-11(15)17-12(9)16/h1-4,6,10H,5H2
InChIKeyFEYYXAUBJNCPIU-UHFFFAOYSA-N
MW414.98 g/mol
LogP6.50
Rot. Bonds3

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

3-[1-bromo-2-(3-bromophenyl)ethyl]-2,5-dichlorothiophene (PubChem CID 55199742) has the molecular formula C12H8Br2Cl2S and a molecular weight of 414.98 g/mol. Its IUPAC name is 3-[1-bromo-2-(3-bromophenyl)ethyl]-2,5-dichlorothiophene.

Molecular Properties

Compound Name3-[1-bromo-2-(3-bromophenyl)ethyl]-2,5-dichlorothiophene
PubChem CID55199742
Molecular FormulaC12H8Br2Cl2S
Molecular Weight414.98 g/mol
Exact Mass411.81
IUPAC Name3-[1-bromo-2-(3-bromophenyl)ethyl]-2,5-dichlorothiophene
SMILESClc1cc(C(Br)Cc2cccc(Br)c2)c(Cl)s1
InChIInChI=1S/C12H8Br2Cl2S/c13-8-3-1-2-7(4-8)5-10(14)9-6-11(15)17-12(9)16/h1-4,6,10H,5H2
InChIKeyFEYYXAUBJNCPIU-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[1-bromo-2-(3-bromophenyl)ethyl]-4-chloro-1-fluorobenzene
CID 63531253
1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461930
1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene
CID 107477529
3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene
CID 55199934
(3-bromophenyl)-(2,5-dichlorothiophen-3-yl)methanol
CID 61082620
3-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene
CID 63445258
7-bromo-3-[1-bromo-2-(3-bromophenyl)ethyl]-1-benzothiophene
CID 81147610
3-bromo-5-[2-(3-bromophenyl)-1-chloroethyl]-2-chlorothiophene
CID 102836380
3-[bromo-(4-bromo-2-chlorophenyl)methyl]-2,5-dichlorothiophene
CID 63444900
3-[bromo(naphthalen-1-yl)methyl]-2,5-dichlorothiophene
CID 63444904
1-bromo-3-[2-bromo-2-[2-(difluoromethoxy)phenyl]ethyl]benzene
CID 63531588
2-[1-bromo-2-(3-bromophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63529237

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(3-bromophenyl)ethyl]-2,5-dichlorothiophene?
The IUPAC name of 3-[1-bromo-2-(3-bromophenyl)ethyl]-2,5-dichlorothiophene (CID 55199742) is 3-[1-bromo-2-(3-bromophenyl)ethyl]-2,5-dichlorothiophene.
What is the SMILES notation for 3-[1-bromo-2-(3-bromophenyl)ethyl]-2,5-dichlorothiophene?
The canonical SMILES for 3-[1-bromo-2-(3-bromophenyl)ethyl]-2,5-dichlorothiophene is Clc1cc(C(Br)Cc2cccc(Br)c2)c(Cl)s1.
What is the InChIKey of 3-[1-bromo-2-(3-bromophenyl)ethyl]-2,5-dichlorothiophene?
The InChIKey is FEYYXAUBJNCPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2Cl2S/c13-8-3-1-2-7(4-8)5-10(14)9-6-11(15)17-12(9)16/h1-4,6,10H,5H2.
What are the key properties of 3-[1-bromo-2-(3-bromophenyl)ethyl]-2,5-dichlorothiophene?
3-[1-bromo-2-(3-bromophenyl)ethyl]-2,5-dichlorothiophene has a molecular weight of 414.98 g/mol, XLogP of 6.50, 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-(3-bromophenyl)ethyl]-2,5-dichlorothiophene is sourced from PubChem (CID 55199742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).