2-[3-(4-bromophenyl)sulfinylpropoxy]aniline

C15H16BrNO2S — CID 61289024

IUPAC2-[3-(4-bromophenyl)sulfinylpropoxy]aniline
SMILESNc1ccccc1OCCCS(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrNO2S/c16-12-6-8-13(9-7-12)20(18)11-3-10-19-15-5-2-1-4-14(15)17/h1-2,4-9H,3,10-11,17H2
InChIKeyXNZUPAWXEIVOEV-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.61
Rot. Bonds6

About 2-[3-(4-bromophenyl)sulfinylpropoxy]aniline

2-[3-(4-bromophenyl)sulfinylpropoxy]aniline (PubChem CID 61289024) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)sulfinylpropoxy]aniline.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)sulfinylpropoxy]aniline
PubChem CID61289024
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name2-[3-(4-bromophenyl)sulfinylpropoxy]aniline
SMILESNc1ccccc1OCCCS(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrNO2S/c16-12-6-8-13(9-7-12)20(18)11-3-10-19-15-5-2-1-4-14(15)17/h1-2,4-9H,3,10-11,17H2
InChIKeyXNZUPAWXEIVOEV-UHFFFAOYSA-N
XLogP3.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)sulfinylpropoxy]aniline?
The IUPAC name of 2-[3-(4-bromophenyl)sulfinylpropoxy]aniline (CID 61289024) is 2-[3-(4-bromophenyl)sulfinylpropoxy]aniline.
What is the SMILES notation for 2-[3-(4-bromophenyl)sulfinylpropoxy]aniline?
The canonical SMILES for 2-[3-(4-bromophenyl)sulfinylpropoxy]aniline is Nc1ccccc1OCCCS(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)sulfinylpropoxy]aniline?
The InChIKey is XNZUPAWXEIVOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c16-12-6-8-13(9-7-12)20(18)11-3-10-19-15-5-2-1-4-14(15)17/h1-2,4-9H,3,10-11,17H2.
What are the key properties of 2-[3-(4-bromophenyl)sulfinylpropoxy]aniline?
2-[3-(4-bromophenyl)sulfinylpropoxy]aniline has a molecular weight of 354.27 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)sulfinylpropoxy]aniline is sourced from PubChem (CID 61289024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).