3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene

C13H13BrO2S — CID 43646356

IUPAC3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene
SMILESCOc1ccc(OCc2ccsc2)c(CBr)c1
InChIInChI=1S/C13H13BrO2S/c1-15-12-2-3-13(11(6-12)7-14)16-8-10-4-5-17-9-10/h2-6,9H,7-8H2,1H3
InChIKeyIUPKHWWWAVOZKD-UHFFFAOYSA-N
MW313.22 g/mol
LogP4.23
Rot. Bonds5

About 3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene

3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene (PubChem CID 43646356) has the molecular formula C13H13BrO2S and a molecular weight of 313.22 g/mol. Its IUPAC name is 3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene.

Molecular Properties

Compound Name3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene
PubChem CID43646356
Molecular FormulaC13H13BrO2S
Molecular Weight313.22 g/mol
Exact Mass311.98
IUPAC Name3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene
SMILESCOc1ccc(OCc2ccsc2)c(CBr)c1
InChIInChI=1S/C13H13BrO2S/c1-15-12-2-3-13(11(6-12)7-14)16-8-10-4-5-17-9-10/h2-6,9H,7-8H2,1H3
InChIKeyIUPKHWWWAVOZKD-UHFFFAOYSA-N
XLogP4.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1,3-thiazole
CID 112641129
4-bromo-2-(bromomethyl)-1-[(3-methoxyphenyl)methoxy]benzene
CID 43141621
2-(bromomethyl)-1-[(2,5-dichlorophenyl)methoxy]-4-methoxybenzene
CID 65317020
2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene
CID 61057805
2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene
CID 43457293
3-methoxy-4-(thiophen-3-ylmethoxy)aniline
CID 62110785
2-bromo-4-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-methoxybenzene
CID 63536563
3-[2-bromo-2-(2,5-dimethoxyphenyl)ethyl]thiophene
CID 63017599
N-[(2,5-dimethoxyphenyl)methyl]-2-thiophen-3-ylethanamine
CID 60752889
2-(chloromethyl)-4-methoxy-1-[(4-methoxyphenyl)methoxy]benzene
CID 43268081
1-(bromomethyl)-4-methoxy-2-[(3-methoxyphenyl)methoxy]benzene
CID 61267436
2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene
CID 114200331

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene?
The IUPAC name of 3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene (CID 43646356) is 3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene.
What is the SMILES notation for 3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene?
The canonical SMILES for 3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene is COc1ccc(OCc2ccsc2)c(CBr)c1.
What is the InChIKey of 3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene?
The InChIKey is IUPKHWWWAVOZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2S/c1-15-12-2-3-13(11(6-12)7-14)16-8-10-4-5-17-9-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene?
3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene has a molecular weight of 313.22 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene is sourced from PubChem (CID 43646356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).