2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline

C15H16BrNO3S — CID 81201014

IUPAC2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(S(=O)CCOc2cccc(Br)c2)c1
InChIInChI=1S/C15H16BrNO3S/c1-19-12-5-6-14(17)15(10-12)21(18)8-7-20-13-4-2-3-11(16)9-13/h2-6,9-10H,7-8,17H2,1H3
InChIKeyZLFMDUIYKKLVCC-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.23
Rot. Bonds6

About 2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline

2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline (PubChem CID 81201014) has the molecular formula C15H16BrNO3S and a molecular weight of 370.27 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline
PubChem CID81201014
Molecular FormulaC15H16BrNO3S
Molecular Weight370.27 g/mol
Exact Mass369.00
IUPAC Name2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(S(=O)CCOc2cccc(Br)c2)c1
InChIInChI=1S/C15H16BrNO3S/c1-19-12-5-6-14(17)15(10-12)21(18)8-7-20-13-4-2-3-11(16)9-13/h2-6,9-10H,7-8,17H2,1H3
InChIKeyZLFMDUIYKKLVCC-UHFFFAOYSA-N
XLogP3.23
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline?
The IUPAC name of 2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline (CID 81201014) is 2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline is COc1ccc(N)c(S(=O)CCOc2cccc(Br)c2)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline?
The InChIKey is ZLFMDUIYKKLVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S/c1-19-12-5-6-14(17)15(10-12)21(18)8-7-20-13-4-2-3-11(16)9-13/h2-6,9-10H,7-8,17H2,1H3.
What are the key properties of 2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline?
2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline has a molecular weight of 370.27 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline is sourced from PubChem (CID 81201014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).