2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene

C15H14BrClOS — CID 79222083

IUPAC2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene
SMILESClCc1ccc(OCCSc2ccccc2)c(Br)c1
InChIInChI=1S/C15H14BrClOS/c16-14-10-12(11-17)6-7-15(14)18-8-9-19-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2
InChIKeyLUDNEKSREQIFJZ-UHFFFAOYSA-N
MW357.70 g/mol
LogP5.36
Rot. Bonds6

About 2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene

2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene (PubChem CID 79222083) has the molecular formula C15H14BrClOS and a molecular weight of 357.70 g/mol. Its IUPAC name is 2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene.

Molecular Properties

Compound Name2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene
PubChem CID79222083
Molecular FormulaC15H14BrClOS
Molecular Weight357.70 g/mol
Exact Mass355.96
IUPAC Name2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene
SMILESClCc1ccc(OCCSc2ccccc2)c(Br)c1
InChIInChI=1S/C15H14BrClOS/c16-14-10-12(11-17)6-7-15(14)18-8-9-19-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2
InChIKeyLUDNEKSREQIFJZ-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.70
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)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

4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene
CID 79221926
3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222127
2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]pyridine
CID 55148109
1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene
CID 114320786
1,4-dichloro-2-(2-phenylsulfanylethoxy)benzene
CID 78910752
2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene
CID 63051476
5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222273
2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 107692627
2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole
CID 114528456
[3-bromo-4-(2-phenoxyethoxy)phenyl]methanol
CID 55146760
[3-bromo-4-(2-phenylethoxy)phenyl]methanol
CID 63050620
2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63536071

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene?
The IUPAC name of 2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene (CID 79222083) is 2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene.
What is the SMILES notation for 2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene?
The canonical SMILES for 2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene is ClCc1ccc(OCCSc2ccccc2)c(Br)c1.
What is the InChIKey of 2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene?
The InChIKey is LUDNEKSREQIFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClOS/c16-14-10-12(11-17)6-7-15(14)18-8-9-19-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2.
What are the key properties of 2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene?
2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene has a molecular weight of 357.70 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene is sourced from PubChem (CID 79222083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).