4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene

C14H14BrClOS — CID 63535500

IUPAC4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene
SMILESCc1cc(CCl)cc(C)c1OCc1cc(Br)cs1
InChIInChI=1S/C14H14BrClOS/c1-9-3-11(6-16)4-10(2)14(9)17-7-13-5-12(15)8-18-13/h3-5,8H,6-7H2,1-2H3
InChIKeyOUKJQUMUHYKHRE-UHFFFAOYSA-N
MW345.69 g/mol
LogP5.45
Rot. Bonds4

About 4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene

4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene (PubChem CID 63535500) has the molecular formula C14H14BrClOS and a molecular weight of 345.69 g/mol. Its IUPAC name is 4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene.

Molecular Properties

Compound Name4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene
PubChem CID63535500
Molecular FormulaC14H14BrClOS
Molecular Weight345.69 g/mol
Exact Mass343.96
IUPAC Name4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene
SMILESCc1cc(CCl)cc(C)c1OCc1cc(Br)cs1
InChIInChI=1S/C14H14BrClOS/c1-9-3-11(6-16)4-10(2)14(9)17-7-13-5-12(15)8-18-13/h3-5,8H,6-7H2,1-2H3
InChIKeyOUKJQUMUHYKHRE-UHFFFAOYSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.69
LogP ≤ 55.45
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

4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene
CID 79888273
4-bromo-2-[(2,6-dimethylphenoxy)methyl]thiophene
CID 63457355
4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid
CID 63530518
4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65471352
4-bromo-2-[(4-bromo-3,5-dimethylphenoxy)methyl]thiophene
CID 107723788
4-bromo-2-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]thiophene
CID 63535667
2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde
CID 112610932
N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 115961197
5-[(4-bromothiophen-2-yl)methoxy]-2,4-dimethylaniline
CID 114088068
1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
CID 79891772
4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene
CID 63534490
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene
CID 112621217

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene?
The IUPAC name of 4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene (CID 63535500) is 4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene.
What is the SMILES notation for 4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene?
The canonical SMILES for 4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene is Cc1cc(CCl)cc(C)c1OCc1cc(Br)cs1.
What is the InChIKey of 4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene?
The InChIKey is OUKJQUMUHYKHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClOS/c1-9-3-11(6-16)4-10(2)14(9)17-7-13-5-12(15)8-18-13/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene?
4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene has a molecular weight of 345.69 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene is sourced from PubChem (CID 63535500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).