4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene

C13H12BrClO2S — CID 63536703

IUPAC4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene
SMILESCOc1ccc(OCc2cc(Br)cs2)c(CCl)c1
InChIInChI=1S/C13H12BrClO2S/c1-16-11-2-3-13(9(4-11)6-15)17-7-12-5-10(14)8-18-12/h2-5,8H,6-7H2,1H3
InChIKeyZNAHZUUVBNOXHV-UHFFFAOYSA-N
MW347.66 g/mol
LogP4.84
Rot. Bonds5

About 4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene

4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene (PubChem CID 63536703) has the molecular formula C13H12BrClO2S and a molecular weight of 347.66 g/mol. Its IUPAC name is 4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene.

Molecular Properties

Compound Name4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene
PubChem CID63536703
Molecular FormulaC13H12BrClO2S
Molecular Weight347.66 g/mol
Exact Mass345.94
IUPAC Name4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene
SMILESCOc1ccc(OCc2cc(Br)cs2)c(CCl)c1
InChIInChI=1S/C13H12BrClO2S/c1-16-11-2-3-13(9(4-11)6-15)17-7-12-5-10(14)8-18-12/h2-5,8H,6-7H2,1H3
InChIKeyZNAHZUUVBNOXHV-UHFFFAOYSA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.66
LogP ≤ 54.84
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

4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene
CID 63534490
2-bromo-5-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene
CID 43268075
2-(chloromethyl)-4-methoxy-1-[(4-methoxyphenyl)methoxy]benzene
CID 43268081
2-(chloromethyl)-1-[(2-chlorophenyl)methoxy]-4-methoxybenzene
CID 43268073
4-bromo-2-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]thiophene
CID 63535667
N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine
CID 63501318
2-(chloromethyl)-1-[(3,4-difluorophenyl)methoxy]-4-methoxybenzene
CID 82919668
2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene
CID 81113741
4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene
CID 63534351
2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]-4-methoxy-6-methylpyridine
CID 82888902
N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine
CID 63486928
N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-fluorophenyl]methyl]ethanamine
CID 107695728

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene?
The IUPAC name of 4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene (CID 63536703) is 4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene.
What is the SMILES notation for 4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene?
The canonical SMILES for 4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene is COc1ccc(OCc2cc(Br)cs2)c(CCl)c1.
What is the InChIKey of 4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene?
The InChIKey is ZNAHZUUVBNOXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClO2S/c1-16-11-2-3-13(9(4-11)6-15)17-7-12-5-10(14)8-18-12/h2-5,8H,6-7H2,1H3.
What are the key properties of 4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene?
4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene has a molecular weight of 347.66 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene is sourced from PubChem (CID 63536703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).