2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene

C14H15BrO2S — CID 61097509

IUPAC2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
SMILESCOc1ccc(CC(Br)c2cccs2)cc1OC
InChIInChI=1S/C14H15BrO2S/c1-16-12-6-5-10(9-13(12)17-2)8-11(15)14-4-3-7-18-14/h3-7,9,11H,8H2,1-2H3
InChIKeyMCDSZIBRXIHSFR-UHFFFAOYSA-N
MW327.24 g/mol
LogP4.44
Rot. Bonds5

About 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene

2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene (PubChem CID 61097509) has the molecular formula C14H15BrO2S and a molecular weight of 327.24 g/mol. Its IUPAC name is 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene.

Molecular Properties

Compound Name2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
PubChem CID61097509
Molecular FormulaC14H15BrO2S
Molecular Weight327.24 g/mol
Exact Mass326.00
IUPAC Name2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
SMILESCOc1ccc(CC(Br)c2cccs2)cc1OC
InChIInChI=1S/C14H15BrO2S/c1-16-12-6-5-10(9-13(12)17-2)8-11(15)14-4-3-7-18-14/h3-7,9,11H,8H2,1-2H3
InChIKeyMCDSZIBRXIHSFR-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-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-4-methoxythiophene
CID 81129544
2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene
CID 81129753
2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 80534250
1-(3,4-dimethoxyphenyl)-N-methyl-3-thiophen-2-ylpropan-2-amine
CID 62600246
2-[(3,4-dimethoxyphenyl)methyl]thiophene
CID 175110025
2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 55149924
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-1-thiophen-2-ylethanamine
CID 21157641
1-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine
CID 60707211
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene
CID 55148976
3-(3-hydroxy-4-methoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22681173

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene?
The IUPAC name of 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene (CID 61097509) is 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene.
What is the SMILES notation for 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene?
The canonical SMILES for 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene is COc1ccc(CC(Br)c2cccs2)cc1OC.
What is the InChIKey of 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene?
The InChIKey is MCDSZIBRXIHSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO2S/c1-16-12-6-5-10(9-13(12)17-2)8-11(15)14-4-3-7-18-14/h3-7,9,11H,8H2,1-2H3.
What are the key properties of 2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene?
2-[1-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-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene is sourced from PubChem (CID 61097509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).