3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene

C13H12BrClOS — CID 112621217

IUPAC3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene
SMILESCc1cc(Br)cc(CCl)c1OCc1ccsc1
InChIInChI=1S/C13H12BrClOS/c1-9-4-12(14)5-11(6-15)13(9)16-7-10-2-3-17-8-10/h2-5,8H,6-7H2,1H3
InChIKeyBHKJKSPIIQQILZ-UHFFFAOYSA-N
MW331.66 g/mol
LogP5.14
Rot. Bonds4

About 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene

3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene (PubChem CID 112621217) has the molecular formula C13H12BrClOS and a molecular weight of 331.66 g/mol. Its IUPAC name is 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene.

Molecular Properties

Compound Name3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene
PubChem CID112621217
Molecular FormulaC13H12BrClOS
Molecular Weight331.66 g/mol
Exact Mass329.95
IUPAC Name3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene
SMILESCc1cc(Br)cc(CCl)c1OCc1ccsc1
InChIInChI=1S/C13H12BrClOS/c1-9-4-12(14)5-11(6-15)13(9)16-7-10-2-3-17-8-10/h2-5,8H,6-7H2,1H3
InChIKeyBHKJKSPIIQQILZ-UHFFFAOYSA-N
XLogP5.14
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 ≤ 55.14
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-[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]propan-2-amine
CID 112621695
N-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 115961576
5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene
CID 115962338
5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 115962315
2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole
CID 112621287
5-bromo-1-(chloromethyl)-2-[(2,6-dichlorophenyl)methoxy]-3-methylbenzene
CID 115962273
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 115962300
5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene
CID 115962301
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile
CID 115962334
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-octoxybenzene
CID 112621183

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene?
The IUPAC name of 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene (CID 112621217) is 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene.
What is the SMILES notation for 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene?
The canonical SMILES for 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene is Cc1cc(Br)cc(CCl)c1OCc1ccsc1.
What is the InChIKey of 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene?
The InChIKey is BHKJKSPIIQQILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClOS/c1-9-4-12(14)5-11(6-15)13(9)16-7-10-2-3-17-8-10/h2-5,8H,6-7H2,1H3.
What are the key properties of 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene?
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene has a molecular weight of 331.66 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene is sourced from PubChem (CID 112621217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).