3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline

C13H20BrNOS — CID 114210698

IUPAC3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline
SMILESCC(C)(C)CCCS(=O)c1ccc(N)cc1Br
InChIInChI=1S/C13H20BrNOS/c1-13(2,3)7-4-8-17(16)12-6-5-10(15)9-11(12)14/h5-6,9H,4,7-8,15H2,1-3H3
InChIKeyNOKADCAOTKCSNQ-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.97
Rot. Bonds4

About 3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline

3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline (PubChem CID 114210698) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is 3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline
PubChem CID114210698
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Name3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline
SMILESCC(C)(C)CCCS(=O)c1ccc(N)cc1Br
InChIInChI=1S/C13H20BrNOS/c1-13(2,3)7-4-8-17(16)12-6-5-10(15)9-11(12)14/h5-6,9H,4,7-8,15H2,1-3H3
InChIKeyNOKADCAOTKCSNQ-UHFFFAOYSA-N
XLogP3.97
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline 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 3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline?
The IUPAC name of 3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline (CID 114210698) is 3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline.
What is the SMILES notation for 3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline?
The canonical SMILES for 3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline is CC(C)(C)CCCS(=O)c1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline?
The InChIKey is NOKADCAOTKCSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-13(2,3)7-4-8-17(16)12-6-5-10(15)9-11(12)14/h5-6,9H,4,7-8,15H2,1-3H3.
What are the key properties of 3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline?
3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline has a molecular weight of 318.28 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline is sourced from PubChem (CID 114210698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).