4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline

C15H16BrNOS — CID 81206757

IUPAC4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline
SMILESCc1ccc(CS(=O)c2cc(Br)ccc2N)cc1C
InChIInChI=1S/C15H16BrNOS/c1-10-3-4-12(7-11(10)2)9-19(18)15-8-13(16)5-6-14(15)17/h3-8H,9,17H2,1-2H3
InChIKeyLSJYKZKHVICOMN-UHFFFAOYSA-N
MW338.27 g/mol
LogP3.96
Rot. Bonds3

About 4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline

4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline (PubChem CID 81206757) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is 4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline
PubChem CID81206757
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline
SMILESCc1ccc(CS(=O)c2cc(Br)ccc2N)cc1C
InChIInChI=1S/C15H16BrNOS/c1-10-3-4-12(7-11(10)2)9-19(18)15-8-13(16)5-6-14(15)17/h3-8H,9,17H2,1-2H3
InChIKeyLSJYKZKHVICOMN-UHFFFAOYSA-N
XLogP3.96
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline with MolForge

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

Launch Full Analysis

Related Compounds

4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81206517
4-bromo-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81206592
4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline
CID 81192692
4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
CID 115981647
4-bromo-2-(2-methylpropylsulfinyl)aniline
CID 81206911
4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline
CID 81206744
2-[(3-bromophenyl)methylsulfinyl]-4-fluoroaniline
CID 81183845
4-bromo-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]aniline
CID 81201331
4-bromo-2-(2-methoxyethylsulfinyl)aniline
CID 81207153
2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline
CID 81183920
4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 114862881
4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline
CID 115519846

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline?
The IUPAC name of 4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline (CID 81206757) is 4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline.
What is the SMILES notation for 4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline?
The canonical SMILES for 4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline is Cc1ccc(CS(=O)c2cc(Br)ccc2N)cc1C.
What is the InChIKey of 4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline?
The InChIKey is LSJYKZKHVICOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c1-10-3-4-12(7-11(10)2)9-19(18)15-8-13(16)5-6-14(15)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline?
4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline has a molecular weight of 338.27 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81206757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).