2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline

C15H16BrNO2S — CID 81187182

IUPAC2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline
SMILESCc1cccc(S(=O)CCOc2ccc(Br)cc2)c1N
InChIInChI=1S/C15H16BrNO2S/c1-11-3-2-4-14(15(11)17)20(18)10-9-19-13-7-5-12(16)6-8-13/h2-8H,9-10,17H2,1H3
InChIKeyAEMYERQQIMVYFC-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.53
Rot. Bonds5

About 2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline

2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline (PubChem CID 81187182) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline
PubChem CID81187182
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline
SMILESCc1cccc(S(=O)CCOc2ccc(Br)cc2)c1N
InChIInChI=1S/C15H16BrNO2S/c1-11-3-2-4-14(15(11)17)20(18)10-9-19-13-7-5-12(16)6-8-13/h2-8H,9-10,17H2,1H3
InChIKeyAEMYERQQIMVYFC-UHFFFAOYSA-N
XLogP3.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline
CID 81181151
2-[2-(2-methoxyphenoxy)ethylsulfinyl]-6-methylaniline
CID 81186674
2-methyl-6-octylsulfinylaniline
CID 81187755
2-[(4-methoxyphenyl)methylsulfinyl]-6-methylaniline
CID 81186594
4-methyl-3-(2-phenoxyethylsulfinyl)aniline
CID 81191188
2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline
CID 81201014
3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline
CID 81181698
4-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61289269
3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine
CID 81193693
2-(4-bromophenoxy)ethyl N-(2-methylphenyl)carbamate
CID 71384219
4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline
CID 61302605
2-hydroxy-5-[2-(2-methylphenyl)sulfinylethoxy]benzoic acid
CID 57085368

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline?
The IUPAC name of 2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline (CID 81187182) is 2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline is Cc1cccc(S(=O)CCOc2ccc(Br)cc2)c1N.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline?
The InChIKey is AEMYERQQIMVYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-11-3-2-4-14(15(11)17)20(18)10-9-19-13-7-5-12(16)6-8-13/h2-8H,9-10,17H2,1H3.
What are the key properties of 2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline?
2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline has a molecular weight of 354.27 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline is sourced from PubChem (CID 81187182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).