2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-5-chlorothiophene

C13H12BrClOS — CID 112614144

IUPAC2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-5-chlorothiophene
SMILESCc1cccc(CBr)c1OCc1ccc(Cl)s1
InChIInChI=1S/C13H12BrClOS/c1-9-3-2-4-10(7-14)13(9)16-8-11-5-6-12(15)17-11/h2-6H,7-8H2,1H3
InChIKeyZZQSPUVXPOEHGA-UHFFFAOYSA-N
MW331.66 g/mol
LogP5.18
Rot. Bonds4

About 2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-5-chlorothiophene

2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-5-chlorothiophene (PubChem CID 112614144) has the molecular formula C13H12BrClOS and a molecular weight of 331.66 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-5-chlorothiophene.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-5-chlorothiophene
PubChem CID112614144
Molecular FormulaC13H12BrClOS
Molecular Weight331.66 g/mol
Exact Mass329.95
IUPAC Name2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-5-chlorothiophene
SMILESCc1cccc(CBr)c1OCc1ccc(Cl)s1
InChIInChI=1S/C13H12BrClOS/c1-9-3-2-4-10(7-14)13(9)16-8-11-5-6-12(15)17-11/h2-6H,7-8H2,1H3
InChIKeyZZQSPUVXPOEHGA-UHFFFAOYSA-N
XLogP5.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.66
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-2-[(2,6-dichlorophenyl)methoxy]-3-methylbenzene
CID 112614167
1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 61390194
[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]-3-methylphenyl]methanamine
CID 112619743
1-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-3-methylbenzene
CID 114850389
4-[[2-(bromomethyl)-6-methylphenoxy]methyl]phenol
CID 112614206
2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene
CID 55224001
1-(bromomethyl)-2-[(2,3-difluorophenyl)methoxy]-3-methylbenzene
CID 112614225
[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]methanamine
CID 112608155
[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methanol
CID 28933274
4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile
CID 102668801
1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 115956849
2-bromo-5-[[2-(bromomethyl)-6-fluorophenoxy]methyl]thiophene
CID 112614060

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-5-chlorothiophene?
The IUPAC name of 2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-5-chlorothiophene (CID 112614144) is 2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-5-chlorothiophene.
What is the SMILES notation for 2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-5-chlorothiophene?
The canonical SMILES for 2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-5-chlorothiophene is Cc1cccc(CBr)c1OCc1ccc(Cl)s1.
What is the InChIKey of 2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-5-chlorothiophene?
The InChIKey is ZZQSPUVXPOEHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClOS/c1-9-3-2-4-10(7-14)13(9)16-8-11-5-6-12(15)17-11/h2-6H,7-8H2,1H3.
What are the key properties of 2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-5-chlorothiophene?
2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-5-chlorothiophene has a molecular weight of 331.66 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-5-chlorothiophene is sourced from PubChem (CID 112614144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).