2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline

C15H16BrNO2S — CID 81181151

IUPAC2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline
SMILESCc1ccc(S(=O)CCOc2ccc(Br)cc2)c(N)c1
InChIInChI=1S/C15H16BrNO2S/c1-11-2-7-15(14(17)10-11)20(18)9-8-19-13-5-3-12(16)4-6-13/h2-7,10H,8-9,17H2,1H3
InChIKeyPVKWUODXRGWUGN-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.53
Rot. Bonds5

About 2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline

2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline (PubChem CID 81181151) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline
PubChem CID81181151
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline
SMILESCc1ccc(S(=O)CCOc2ccc(Br)cc2)c(N)c1
InChIInChI=1S/C15H16BrNO2S/c1-11-2-7-15(14(17)10-11)20(18)9-8-19-13-5-3-12(16)4-6-13/h2-7,10H,8-9,17H2,1H3
InChIKeyPVKWUODXRGWUGN-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]-6-methylaniline
CID 81187182
5-bromo-2-(2-propoxyethylsulfinyl)aniline
CID 106459999
3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline
CID 81181698
4-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61289269
2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline
CID 81201014
2-(ethoxymethylsulfinyl)-5-methylaniline
CID 81181343
4-bromo-2-(2-methoxyethylsulfinyl)aniline
CID 81207153
2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfinyl]-4-methylaniline
CID 104568936
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline
CID 106870995
5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline
CID 81184724
5-bromo-2-hexylsulfinylaniline
CID 81185932
2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline
CID 106273391

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline?
The IUPAC name of 2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline (CID 81181151) is 2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline is Cc1ccc(S(=O)CCOc2ccc(Br)cc2)c(N)c1.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline?
The InChIKey is PVKWUODXRGWUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-11-2-7-15(14(17)10-11)20(18)9-8-19-13-5-3-12(16)4-6-13/h2-7,10H,8-9,17H2,1H3.
What are the key properties of 2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline?
2-[2-(4-bromophenoxy)ethylsulfinyl]-5-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]-5-methylaniline is sourced from PubChem (CID 81181151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).