2-[2-bromo-2-(3-chloro-2-methylphenyl)ethyl]thiophene

C13H12BrClS — CID 107099936

IUPAC2-[2-bromo-2-(3-chloro-2-methylphenyl)ethyl]thiophene
SMILESCc1c(Cl)cccc1C(Br)Cc1cccs1
InChIInChI=1S/C13H12BrClS/c1-9-11(5-2-6-13(9)15)12(14)8-10-4-3-7-16-10/h2-7,12H,8H2,1H3
InChIKeyXMKPJRGXIIJESL-UHFFFAOYSA-N
MW315.66 g/mol
LogP5.39
Rot. Bonds3

About 2-[2-bromo-2-(3-chloro-2-methylphenyl)ethyl]thiophene

2-[2-bromo-2-(3-chloro-2-methylphenyl)ethyl]thiophene (PubChem CID 107099936) has the molecular formula C13H12BrClS and a molecular weight of 315.66 g/mol. Its IUPAC name is 2-[2-bromo-2-(3-chloro-2-methylphenyl)ethyl]thiophene.

Molecular Properties

Compound Name2-[2-bromo-2-(3-chloro-2-methylphenyl)ethyl]thiophene
PubChem CID107099936
Molecular FormulaC13H12BrClS
Molecular Weight315.66 g/mol
Exact Mass313.95
IUPAC Name2-[2-bromo-2-(3-chloro-2-methylphenyl)ethyl]thiophene
SMILESCc1c(Cl)cccc1C(Br)Cc1cccs1
InChIInChI=1S/C13H12BrClS/c1-9-11(5-2-6-13(9)15)12(14)8-10-4-3-7-16-10/h2-7,12H,8H2,1H3
InChIKeyXMKPJRGXIIJESL-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.66
LogP ≤ 55.39
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-(3-chloro-2-methylphenyl)-2-thiophen-2-ylethyl]hydrazine
CID 107103630
2-[2-bromo-2-(2,4-dimethylphenyl)ethyl]thiophene
CID 63542068
2-[(3-chloro-2-methylphenyl)methyl]thiophene
CID 174830599
2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene
CID 63017617
2-(1-bromo-2-thiophen-2-ylethyl)-5-chlorofuran
CID 106689781
1-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylethanol
CID 64713103
1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene
CID 107099933
2-[bromo-(2,3-dichlorophenyl)methyl]thiophene
CID 63442411
[1-(2,3-dimethylphenyl)-2-thiophen-2-ylethyl]hydrazine
CID 105211766
2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene
CID 63543624
1-(2-fluoro-3-methylphenyl)-2-thiophen-2-ylethanol
CID 81477466
2-[1-(1,2-dithiophen-2-ylethyl)-3,4-dithiophen-2-ylpentyl]thiophene
CID 175177834

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(3-chloro-2-methylphenyl)ethyl]thiophene?
The IUPAC name of 2-[2-bromo-2-(3-chloro-2-methylphenyl)ethyl]thiophene (CID 107099936) is 2-[2-bromo-2-(3-chloro-2-methylphenyl)ethyl]thiophene.
What is the SMILES notation for 2-[2-bromo-2-(3-chloro-2-methylphenyl)ethyl]thiophene?
The canonical SMILES for 2-[2-bromo-2-(3-chloro-2-methylphenyl)ethyl]thiophene is Cc1c(Cl)cccc1C(Br)Cc1cccs1.
What is the InChIKey of 2-[2-bromo-2-(3-chloro-2-methylphenyl)ethyl]thiophene?
The InChIKey is XMKPJRGXIIJESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClS/c1-9-11(5-2-6-13(9)15)12(14)8-10-4-3-7-16-10/h2-7,12H,8H2,1H3.
What are the key properties of 2-[2-bromo-2-(3-chloro-2-methylphenyl)ethyl]thiophene?
2-[2-bromo-2-(3-chloro-2-methylphenyl)ethyl]thiophene has a molecular weight of 315.66 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(3-chloro-2-methylphenyl)ethyl]thiophene is sourced from PubChem (CID 107099936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).