2-(2-bromophenyl)sulfanyl-4,5-dimethoxyaniline

C14H14BrNO2S — CID 83008385

IUPAC2-(2-bromophenyl)sulfanyl-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(Sc2ccccc2Br)cc1OC
InChIInChI=1S/C14H14BrNO2S/c1-17-11-7-10(16)14(8-12(11)18-2)19-13-6-4-3-5-9(13)15/h3-8H,16H2,1-2H3
InChIKeyAXTXPFZLNHGGHF-UHFFFAOYSA-N
MW340.24 g/mol
LogP4.20
Rot. Bonds4

About 2-(2-bromophenyl)sulfanyl-4,5-dimethoxyaniline

2-(2-bromophenyl)sulfanyl-4,5-dimethoxyaniline (PubChem CID 83008385) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-4,5-dimethoxyaniline
PubChem CID83008385
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name2-(2-bromophenyl)sulfanyl-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(Sc2ccccc2Br)cc1OC
InChIInChI=1S/C14H14BrNO2S/c1-17-11-7-10(16)14(8-12(11)18-2)19-13-6-4-3-5-9(13)15/h3-8H,16H2,1-2H3
InChIKeyAXTXPFZLNHGGHF-UHFFFAOYSA-N
XLogP4.20
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-bromophenyl)sulfanyl-4,5-dimethoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-4,5-dimethoxyaniline?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-4,5-dimethoxyaniline (CID 83008385) is 2-(2-bromophenyl)sulfanyl-4,5-dimethoxyaniline.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-4,5-dimethoxyaniline?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-4,5-dimethoxyaniline is COc1cc(N)c(Sc2ccccc2Br)cc1OC.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-4,5-dimethoxyaniline?
The InChIKey is AXTXPFZLNHGGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-17-11-7-10(16)14(8-12(11)18-2)19-13-6-4-3-5-9(13)15/h3-8H,16H2,1-2H3.
What are the key properties of 2-(2-bromophenyl)sulfanyl-4,5-dimethoxyaniline?
2-(2-bromophenyl)sulfanyl-4,5-dimethoxyaniline has a molecular weight of 340.24 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-4,5-dimethoxyaniline is sourced from PubChem (CID 83008385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).