2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene

C12H7Br2Cl3S — CID 55197767

IUPAC2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene
SMILESClc1ccc(CC(Cl)c2cc(Br)sc2Br)cc1Cl
InChIInChI=1S/C12H7Br2Cl3S/c13-11-5-7(12(14)18-11)9(16)3-6-1-2-8(15)10(17)4-6/h1-2,4-5,9H,3H2
InChIKeyZEBRBLLUNIFIPY-UHFFFAOYSA-N
MW449.42 g/mol
LogP7.10
Rot. Bonds3

About 2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene

2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene (PubChem CID 55197767) has the molecular formula C12H7Br2Cl3S and a molecular weight of 449.42 g/mol. Its IUPAC name is 2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene
PubChem CID55197767
Molecular FormulaC12H7Br2Cl3S
Molecular Weight449.42 g/mol
Exact Mass445.77
IUPAC Name2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene
SMILESClc1ccc(CC(Cl)c2cc(Br)sc2Br)cc1Cl
InChIInChI=1S/C12H7Br2Cl3S/c13-11-5-7(12(14)18-11)9(16)3-6-1-2-8(15)10(17)4-6/h1-2,4-5,9H,3H2
InChIKeyZEBRBLLUNIFIPY-UHFFFAOYSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 57.10
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

1-(2,5-dibromothiophen-3-yl)-2-(3,4-dichlorophenyl)ethanol
CID 63426686
2-bromo-3-chloro-5-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene
CID 80533591
2-chloro-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]furan
CID 106689813
2,5-dibromo-3-[1-chloro-2-(2-fluorophenyl)ethyl]thiophene
CID 55197766
4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene
CID 63434482
1,2-dichloro-4-[2-chloro-2-(2,4-difluorophenyl)ethyl]benzene
CID 63433697
1-(5-bromo-4-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol
CID 80531983
3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-2,5-dimethylfuran
CID 63530762
1-(5-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanamine
CID 55148283
2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63531101
2,5-dibromo-3-(1-chloro-3-methylpentyl)thiophene
CID 114876055
2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]pyrimidine
CID 114552967

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene (CID 55197767) is 2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene is Clc1ccc(CC(Cl)c2cc(Br)sc2Br)cc1Cl.
What is the InChIKey of 2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene?
The InChIKey is ZEBRBLLUNIFIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2Cl3S/c13-11-5-7(12(14)18-11)9(16)3-6-1-2-8(15)10(17)4-6/h1-2,4-5,9H,3H2.
What are the key properties of 2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene?
2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene has a molecular weight of 449.42 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene is sourced from PubChem (CID 55197767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).