4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline

C15H16BrNOS — CID 79533720

IUPAC4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline
SMILESCc1ccccc1OCCSc1cc(Br)ccc1N
InChIInChI=1S/C15H16BrNOS/c1-11-4-2-3-5-14(11)18-8-9-19-15-10-12(16)6-7-13(15)17/h2-7,10H,8-9,17H2,1H3
InChIKeyWRSIRVBYKIAEFZ-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.51
Rot. Bonds5

About 4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline

4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline (PubChem CID 79533720) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is 4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline
PubChem CID79533720
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline
SMILESCc1ccccc1OCCSc1cc(Br)ccc1N
InChIInChI=1S/C15H16BrNOS/c1-11-4-2-3-5-14(11)18-8-9-19-15-10-12(16)6-7-13(15)17/h2-7,10H,8-9,17H2,1H3
InChIKeyWRSIRVBYKIAEFZ-UHFFFAOYSA-N
XLogP4.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-bromo-2-methylphenoxy)ethoxy]aniline
CID 63216601
4-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]aniline
CID 79527874
2-methyl-4-[2-(2-methylphenoxy)ethoxy]aniline
CID 39359285
4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
CID 79527953
4-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]aniline
CID 67239022
4-methyl-2-[2-(2-methylphenoxy)ethoxy]aniline
CID 39359276
4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline
CID 65342550
4-fluoro-2-(2-phenoxyethylsulfanyl)aniline
CID 79148795
3-[2-(2-methylphenoxy)ethylsulfanyl]phenol
CID 104590716
3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline
CID 79129304
4-bromo-2-[2-(propan-2-ylamino)ethylsulfanyl]aniline
CID 79533141
3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline
CID 79141443

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline (CID 79533720) is 4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline is Cc1ccccc1OCCSc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline?
The InChIKey is WRSIRVBYKIAEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c1-11-4-2-3-5-14(11)18-8-9-19-15-10-12(16)6-7-13(15)17/h2-7,10H,8-9,17H2,1H3.
What are the key properties of 4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline?
4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline has a molecular weight of 338.27 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 79533720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).