5-bromo-2-(2-propoxyethylsulfinyl)aniline

C11H16BrNO2S — CID 106459999

IUPAC5-bromo-2-(2-propoxyethylsulfinyl)aniline
SMILESCCCOCCS(=O)c1ccc(Br)cc1N
InChIInChI=1S/C11H16BrNO2S/c1-2-5-15-6-7-16(14)11-4-3-9(12)8-10(11)13/h3-4,8H,2,5-7,13H2,1H3
InChIKeyBOOMPXUDSBOIKD-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.57
Rot. Bonds6

About 5-bromo-2-(2-propoxyethylsulfinyl)aniline

5-bromo-2-(2-propoxyethylsulfinyl)aniline (PubChem CID 106459999) has the molecular formula C11H16BrNO2S and a molecular weight of 306.22 g/mol. Its IUPAC name is 5-bromo-2-(2-propoxyethylsulfinyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(2-propoxyethylsulfinyl)aniline
PubChem CID106459999
Molecular FormulaC11H16BrNO2S
Molecular Weight306.22 g/mol
Exact Mass305.01
IUPAC Name5-bromo-2-(2-propoxyethylsulfinyl)aniline
SMILESCCCOCCS(=O)c1ccc(Br)cc1N
InChIInChI=1S/C11H16BrNO2S/c1-2-5-15-6-7-16(14)11-4-3-9(12)8-10(11)13/h3-4,8H,2,5-7,13H2,1H3
InChIKeyBOOMPXUDSBOIKD-UHFFFAOYSA-N
XLogP2.57
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.57
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'}

Analyze 5-bromo-2-(2-propoxyethylsulfinyl)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

5-bromo-2-hexylsulfinylaniline
CID 81185932
5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline
CID 81184558
4-(2-propoxyethylsulfinyl)pyridin-3-amine
CID 106455875
5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline
CID 81184724
3-(2-amino-4-bromophenyl)sulfinylpropanamide
CID 81186076
4-bromo-2-(2-methoxyethylsulfinyl)aniline
CID 81207153
4-chloro-3-(2-propoxyethylsulfinyl)aniline
CID 106460067
2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline
CID 81181151
5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline
CID 106735705
2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline
CID 81174929
2-chloro-4-(2-propoxyethylsulfinyl)aniline
CID 106460070
5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline
CID 81175813

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-propoxyethylsulfinyl)aniline?
The IUPAC name of 5-bromo-2-(2-propoxyethylsulfinyl)aniline (CID 106459999) is 5-bromo-2-(2-propoxyethylsulfinyl)aniline.
What is the SMILES notation for 5-bromo-2-(2-propoxyethylsulfinyl)aniline?
The canonical SMILES for 5-bromo-2-(2-propoxyethylsulfinyl)aniline is CCCOCCS(=O)c1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-(2-propoxyethylsulfinyl)aniline?
The InChIKey is BOOMPXUDSBOIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-2-5-15-6-7-16(14)11-4-3-9(12)8-10(11)13/h3-4,8H,2,5-7,13H2,1H3.
What are the key properties of 5-bromo-2-(2-propoxyethylsulfinyl)aniline?
5-bromo-2-(2-propoxyethylsulfinyl)aniline has a molecular weight of 306.22 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-propoxyethylsulfinyl)aniline is sourced from PubChem (CID 106459999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).