4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene

C14H12Br2OS — CID 114061682

IUPAC4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene
SMILESCSc1ccccc1Oc1ccc(Br)cc1CBr
InChIInChI=1S/C14H12Br2OS/c1-18-14-5-3-2-4-13(14)17-12-7-6-11(16)8-10(12)9-15/h2-8H,9H2,1H3
InChIKeyIAXFWIBYTMUJHH-UHFFFAOYSA-N
MW388.12 g/mol
LogP5.86
Rot. Bonds4

About 4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene

4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene (PubChem CID 114061682) has the molecular formula C14H12Br2OS and a molecular weight of 388.12 g/mol. Its IUPAC name is 4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene.

Molecular Properties

Compound Name4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene
PubChem CID114061682
Molecular FormulaC14H12Br2OS
Molecular Weight388.12 g/mol
Exact Mass385.90
IUPAC Name4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene
SMILESCSc1ccccc1Oc1ccc(Br)cc1CBr
InChIInChI=1S/C14H12Br2OS/c1-18-14-5-3-2-4-13(14)17-12-7-6-11(16)8-10(12)9-15/h2-8H,9H2,1H3
InChIKeyIAXFWIBYTMUJHH-UHFFFAOYSA-N
XLogP5.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.12
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene
CID 107088524
1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]ethanamine
CID 82975446
2-bromo-1-[4-bromo-2-(bromomethyl)phenoxy]-4-fluorobenzene
CID 114061645
1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine
CID 82953588
2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene
CID 55246542
1-(bromomethyl)-3-fluoro-2-(2-methylsulfanylphenoxy)benzene
CID 114068030
1-(bromomethyl)-2-[2-(bromomethyl)phenoxy]benzene;ethane
CID 91089449
[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine
CID 114889865
N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 43283629
1-[2-(4-bromo-2-methylphenoxy)phenyl]propan-2-amine
CID 63801992
4-bromo-2-(chloromethyl)-1-(2-ethoxyphenoxy)benzene
CID 114061651
1-[5-fluoro-2-(2-methylsulfanylphenoxy)phenyl]ethanamine
CID 63649355

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene?
The IUPAC name of 4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene (CID 114061682) is 4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene.
What is the SMILES notation for 4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene?
The canonical SMILES for 4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene is CSc1ccccc1Oc1ccc(Br)cc1CBr.
What is the InChIKey of 4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene?
The InChIKey is IAXFWIBYTMUJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2OS/c1-18-14-5-3-2-4-13(14)17-12-7-6-11(16)8-10(12)9-15/h2-8H,9H2,1H3.
What are the key properties of 4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene?
4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene has a molecular weight of 388.12 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene is sourced from PubChem (CID 114061682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).