2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole

C12H11BrClNOS — CID 112621287

IUPAC2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole
SMILESCc1cc(Br)cc(CCl)c1OCc1nccs1
InChIInChI=1S/C12H11BrClNOS/c1-8-4-10(13)5-9(6-14)12(8)16-7-11-15-2-3-17-11/h2-5H,6-7H2,1H3
InChIKeyCRKQYBKXYFHRAS-UHFFFAOYSA-N
MW332.65 g/mol
LogP4.53
Rot. Bonds4

About 2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole

2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole (PubChem CID 112621287) has the molecular formula C12H11BrClNOS and a molecular weight of 332.65 g/mol. Its IUPAC name is 2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole
PubChem CID112621287
Molecular FormulaC12H11BrClNOS
Molecular Weight332.65 g/mol
Exact Mass330.94
IUPAC Name2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole
SMILESCc1cc(Br)cc(CCl)c1OCc1nccs1
InChIInChI=1S/C12H11BrClNOS/c1-8-4-10(13)5-9(6-14)12(8)16-7-11-15-2-3-17-11/h2-5H,6-7H2,1H3
InChIKeyCRKQYBKXYFHRAS-UHFFFAOYSA-N
XLogP4.53
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.65
LogP ≤ 54.53
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

1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine
CID 112621719
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene
CID 112621217
5-bromo-1-(chloromethyl)-2-[(2,6-dichlorophenyl)methoxy]-3-methylbenzene
CID 115962273
5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene
CID 115962338
5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
CID 112621234
5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene
CID 112621220
5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 115962315
5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene
CID 115962301
2-[5-bromo-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]ethanamine
CID 112621531
2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-4-methoxy-6-methylpyridine
CID 115962306
5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene
CID 112621183
5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene
CID 112621295

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole (CID 112621287) is 2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole is Cc1cc(Br)cc(CCl)c1OCc1nccs1.
What is the InChIKey of 2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole?
The InChIKey is CRKQYBKXYFHRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNOS/c1-8-4-10(13)5-9(6-14)12(8)16-7-11-15-2-3-17-11/h2-5H,6-7H2,1H3.
What are the key properties of 2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole?
2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole has a molecular weight of 332.65 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 112621287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).