2-[1-bromo-2-(3-chlorophenyl)ethyl]-3-chloro-4-methylthiophene

C13H11BrCl2S — CID 103405768

IUPAC2-[1-bromo-2-(3-chlorophenyl)ethyl]-3-chloro-4-methylthiophene
SMILESCc1csc(C(Br)Cc2cccc(Cl)c2)c1Cl
InChIInChI=1S/C13H11BrCl2S/c1-8-7-17-13(12(8)16)11(14)6-9-3-2-4-10(15)5-9/h2-5,7,11H,6H2,1H3
InChIKeyLIWWEQFZSLGCLT-UHFFFAOYSA-N
MW350.11 g/mol
LogP6.04
Rot. Bonds3

About 2-[1-bromo-2-(3-chlorophenyl)ethyl]-3-chloro-4-methylthiophene

2-[1-bromo-2-(3-chlorophenyl)ethyl]-3-chloro-4-methylthiophene (PubChem CID 103405768) has the molecular formula C13H11BrCl2S and a molecular weight of 350.11 g/mol. Its IUPAC name is 2-[1-bromo-2-(3-chlorophenyl)ethyl]-3-chloro-4-methylthiophene.

Molecular Properties

Compound Name2-[1-bromo-2-(3-chlorophenyl)ethyl]-3-chloro-4-methylthiophene
PubChem CID103405768
Molecular FormulaC13H11BrCl2S
Molecular Weight350.11 g/mol
Exact Mass347.91
IUPAC Name2-[1-bromo-2-(3-chlorophenyl)ethyl]-3-chloro-4-methylthiophene
SMILESCc1csc(C(Br)Cc2cccc(Cl)c2)c1Cl
InChIInChI=1S/C13H11BrCl2S/c1-8-7-17-13(12(8)16)11(14)6-9-3-2-4-10(15)5-9/h2-5,7,11H,6H2,1H3
InChIKeyLIWWEQFZSLGCLT-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.11
LogP ≤ 56.04
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-[4-(trifluoromethyl)phenyl]ethyl]-3-chloro-4-methylthiophene
CID 103405763
2-[2-(3-bromophenyl)-1-chloroethyl]-3-chloro-4-methylthiophene
CID 103405712
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentamethylbenzene
CID 63438087
1-(3-chloro-4-methylthiophen-2-yl)-2-(3-methylphenyl)ethanamine
CID 103402392
3-amino-1-(3-chloro-4-methylthiophen-2-yl)-2-(3-chlorophenyl)propan-1-ol
CID 103406591
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050200
1-[1-bromo-2-(3-chlorophenyl)ethyl]naphthalene
CID 63530424
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentafluorobenzene
CID 63529741
1-(3-chloro-4-methylthiophen-2-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 103405485
1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-fluorobenzene
CID 55198173
N-[1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 103402410
1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine
CID 103402443

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(3-chlorophenyl)ethyl]-3-chloro-4-methylthiophene?
The IUPAC name of 2-[1-bromo-2-(3-chlorophenyl)ethyl]-3-chloro-4-methylthiophene (CID 103405768) is 2-[1-bromo-2-(3-chlorophenyl)ethyl]-3-chloro-4-methylthiophene.
What is the SMILES notation for 2-[1-bromo-2-(3-chlorophenyl)ethyl]-3-chloro-4-methylthiophene?
The canonical SMILES for 2-[1-bromo-2-(3-chlorophenyl)ethyl]-3-chloro-4-methylthiophene is Cc1csc(C(Br)Cc2cccc(Cl)c2)c1Cl.
What is the InChIKey of 2-[1-bromo-2-(3-chlorophenyl)ethyl]-3-chloro-4-methylthiophene?
The InChIKey is LIWWEQFZSLGCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2S/c1-8-7-17-13(12(8)16)11(14)6-9-3-2-4-10(15)5-9/h2-5,7,11H,6H2,1H3.
What are the key properties of 2-[1-bromo-2-(3-chlorophenyl)ethyl]-3-chloro-4-methylthiophene?
2-[1-bromo-2-(3-chlorophenyl)ethyl]-3-chloro-4-methylthiophene has a molecular weight of 350.11 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(3-chlorophenyl)ethyl]-3-chloro-4-methylthiophene is sourced from PubChem (CID 103405768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).