3-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]thiophene

C12H9BrCl2S — CID 107957931

IUPAC3-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]thiophene
SMILESClc1cc(Br)cc(C(Cl)Cc2ccsc2)c1
InChIInChI=1S/C12H9BrCl2S/c13-10-4-9(5-11(14)6-10)12(15)3-8-1-2-16-7-8/h1-2,4-7,12H,3H2
InChIKeyKMPXWGJPPOXOAN-UHFFFAOYSA-N
MW336.08 g/mol
LogP5.69
Rot. Bonds3

About 3-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]thiophene

3-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]thiophene (PubChem CID 107957931) has the molecular formula C12H9BrCl2S and a molecular weight of 336.08 g/mol. Its IUPAC name is 3-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]thiophene.

Molecular Properties

Compound Name3-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]thiophene
PubChem CID107957931
Molecular FormulaC12H9BrCl2S
Molecular Weight336.08 g/mol
Exact Mass333.90
IUPAC Name3-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]thiophene
SMILESClc1cc(Br)cc(C(Cl)Cc2ccsc2)c1
InChIInChI=1S/C12H9BrCl2S/c13-10-4-9(5-11(14)6-10)12(15)3-8-1-2-16-7-8/h1-2,4-7,12H,3H2
InChIKeyKMPXWGJPPOXOAN-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.08
LogP ≤ 55.69
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

N-[1-(3-bromo-5-chlorophenyl)-2-thiophen-3-ylethyl]propan-1-amine
CID 107945517
4-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]pyridine
CID 107958110
3-[2-chloro-2-(3,5-difluorophenyl)ethyl]thiophene
CID 63016253
3-[2-chloro-2-(4-iodophenyl)ethyl]thiophene
CID 63518110
1-(3-bromo-5-chlorophenyl)-N-propyl-3-thiophen-3-ylpropan-1-amine
CID 107945833
3-[2-chloro-2-[4-(difluoromethoxy)phenyl]ethyl]thiophene
CID 63017182
1-(3-bromo-5-chlorophenyl)-2-(4-bromothiophen-2-yl)ethanamine
CID 107945558
2,5-dichloro-3-(1-chloro-2-thiophen-3-ylethyl)thiophene
CID 107965730
3-(2,2-dibromoethyl)thiophene
CID 174416053
1-bromo-3-[(4-bromophenyl)-chloromethyl]-5-chlorobenzene
CID 107955839
1-(3-chloro-4-fluorophenyl)-2-thiophen-3-ylethanol
CID 63094329
1-(3-bromo-4-fluorophenyl)-2-thiophen-3-ylethanol
CID 65148445

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]thiophene?
The IUPAC name of 3-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]thiophene (CID 107957931) is 3-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]thiophene.
What is the SMILES notation for 3-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]thiophene?
The canonical SMILES for 3-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]thiophene is Clc1cc(Br)cc(C(Cl)Cc2ccsc2)c1.
What is the InChIKey of 3-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]thiophene?
The InChIKey is KMPXWGJPPOXOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2S/c13-10-4-9(5-11(14)6-10)12(15)3-8-1-2-16-7-8/h1-2,4-7,12H,3H2.
What are the key properties of 3-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]thiophene?
3-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]thiophene has a molecular weight of 336.08 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]thiophene is sourced from PubChem (CID 107957931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).