2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene

C14H15BrO2S — CID 55149924

IUPAC2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
SMILESCOc1ccc(C(Br)Cc2cccs2)cc1OC
InChIInChI=1S/C14H15BrO2S/c1-16-13-6-5-10(8-14(13)17-2)12(15)9-11-4-3-7-18-11/h3-8,12H,9H2,1-2H3
InChIKeyAIIUHVMLQLGHLI-UHFFFAOYSA-N
MW327.24 g/mol
LogP4.44
Rot. Bonds5

About 2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene

2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene (PubChem CID 55149924) has the molecular formula C14H15BrO2S and a molecular weight of 327.24 g/mol. Its IUPAC name is 2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene.

Molecular Properties

Compound Name2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
PubChem CID55149924
Molecular FormulaC14H15BrO2S
Molecular Weight327.24 g/mol
Exact Mass326.00
IUPAC Name2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
SMILESCOc1ccc(C(Br)Cc2cccs2)cc1OC
InChIInChI=1S/C14H15BrO2S/c1-16-13-6-5-10(8-14(13)17-2)12(15)9-11-4-3-7-18-11/h3-8,12H,9H2,1-2H3
InChIKeyAIIUHVMLQLGHLI-UHFFFAOYSA-N
XLogP4.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-2-(3-fluoro-4-methoxyphenyl)ethyl]thiophene
CID 63018350
2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene
CID 63543455
2-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 55149169
1-(3,4-dimethoxyphenyl)-2-thiophen-2-ylethanol
CID 55136258
2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene
CID 63017617
2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene
CID 63543624
1-(3-methoxy-4-methylphenyl)-2-thiophen-2-ylethanamine
CID 61080147
(1R)-1-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]ethanol
CID 63364423
1-(3,4-dimethoxyphenyl)-N-methyl-3-thiophen-2-ylpropan-2-amine
CID 62600246
2-[(3,4-dimethoxyphenyl)methyl]thiophene
CID 175110025
2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 61097509
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 2971097

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene?
The IUPAC name of 2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene (CID 55149924) is 2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene.
What is the SMILES notation for 2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene?
The canonical SMILES for 2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene is COc1ccc(C(Br)Cc2cccs2)cc1OC.
What is the InChIKey of 2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene?
The InChIKey is AIIUHVMLQLGHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO2S/c1-16-13-6-5-10(8-14(13)17-2)12(15)9-11-4-3-7-18-11/h3-8,12H,9H2,1-2H3.
What are the key properties of 2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene?
2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene has a molecular weight of 327.24 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene is sourced from PubChem (CID 55149924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).