3-[2-bromo-2-(2,5-dimethoxyphenyl)ethyl]thiophene

C14H15BrO2S — CID 63017599

IUPAC3-[2-bromo-2-(2,5-dimethoxyphenyl)ethyl]thiophene
SMILESCOc1ccc(OC)c(C(Br)Cc2ccsc2)c1
InChIInChI=1S/C14H15BrO2S/c1-16-11-3-4-14(17-2)12(8-11)13(15)7-10-5-6-18-9-10/h3-6,8-9,13H,7H2,1-2H3
InChIKeyFVZSMPIINGIJTB-UHFFFAOYSA-N
MW327.24 g/mol
LogP4.44
Rot. Bonds5

About 3-[2-bromo-2-(2,5-dimethoxyphenyl)ethyl]thiophene

3-[2-bromo-2-(2,5-dimethoxyphenyl)ethyl]thiophene (PubChem CID 63017599) has the molecular formula C14H15BrO2S and a molecular weight of 327.24 g/mol. Its IUPAC name is 3-[2-bromo-2-(2,5-dimethoxyphenyl)ethyl]thiophene.

Molecular Properties

Compound Name3-[2-bromo-2-(2,5-dimethoxyphenyl)ethyl]thiophene
PubChem CID63017599
Molecular FormulaC14H15BrO2S
Molecular Weight327.24 g/mol
Exact Mass326.00
IUPAC Name3-[2-bromo-2-(2,5-dimethoxyphenyl)ethyl]thiophene
SMILESCOc1ccc(OC)c(C(Br)Cc2ccsc2)c1
InChIInChI=1S/C14H15BrO2S/c1-16-11-3-4-14(17-2)12(8-11)13(15)7-10-5-6-18-9-10/h3-6,8-9,13H,7H2,1-2H3
InChIKeyFVZSMPIINGIJTB-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-thiophen-3-yl-1-(2,4,6-trimethoxyphenyl)ethanol
CID 65151106
(2,5-dimethoxyphenyl)-thiophen-3-ylmethanamine
CID 43464043
N-[(2,4-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61222636
2-[1-bromo-2-(2-chlorophenyl)ethyl]-1,4-dimethoxybenzene
CID 63437142
3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene
CID 43646356
[(2,5-dimethoxyphenyl)-thiophen-3-ylmethyl]hydrazine
CID 105196872
1-(3,5-dimethoxyphenyl)-2-thiophen-3-ylethanol
CID 55151381
1-(3,4-dimethoxyphenyl)-3-thiophen-3-ylpropan-2-amine
CID 55095413
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63018011
2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene
CID 61096679
2-(1-bromo-2-methylbutyl)-1,4-dimethoxybenzene
CID 61084489
N-[(2-bromo-5-methoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 65323547

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-2-(2,5-dimethoxyphenyl)ethyl]thiophene?
The IUPAC name of 3-[2-bromo-2-(2,5-dimethoxyphenyl)ethyl]thiophene (CID 63017599) is 3-[2-bromo-2-(2,5-dimethoxyphenyl)ethyl]thiophene.
What is the SMILES notation for 3-[2-bromo-2-(2,5-dimethoxyphenyl)ethyl]thiophene?
The canonical SMILES for 3-[2-bromo-2-(2,5-dimethoxyphenyl)ethyl]thiophene is COc1ccc(OC)c(C(Br)Cc2ccsc2)c1.
What is the InChIKey of 3-[2-bromo-2-(2,5-dimethoxyphenyl)ethyl]thiophene?
The InChIKey is FVZSMPIINGIJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO2S/c1-16-11-3-4-14(17-2)12(8-11)13(15)7-10-5-6-18-9-10/h3-6,8-9,13H,7H2,1-2H3.
What are the key properties of 3-[2-bromo-2-(2,5-dimethoxyphenyl)ethyl]thiophene?
3-[2-bromo-2-(2,5-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 3-[2-bromo-2-(2,5-dimethoxyphenyl)ethyl]thiophene is sourced from PubChem (CID 63017599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).