5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline

C11H16BrNO3S2 — CID 106735705

IUPAC5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline
SMILESCC(C)S(=O)(=O)CCS(=O)c1ccc(Br)cc1N
InChIInChI=1S/C11H16BrNO3S2/c1-8(2)18(15,16)6-5-17(14)11-4-3-9(12)7-10(11)13/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeySNLXHLGFXCQPBQ-UHFFFAOYSA-N
MW354.29 g/mol
LogP1.96
Rot. Bonds5

About 5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline

5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline (PubChem CID 106735705) has the molecular formula C11H16BrNO3S2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline
PubChem CID106735705
Molecular FormulaC11H16BrNO3S2
Molecular Weight354.29 g/mol
Exact Mass352.98
IUPAC Name5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline
SMILESCC(C)S(=O)(=O)CCS(=O)c1ccc(Br)cc1N
InChIInChI=1S/C11H16BrNO3S2/c1-8(2)18(15,16)6-5-17(14)11-4-3-9(12)7-10(11)13/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeySNLXHLGFXCQPBQ-UHFFFAOYSA-N
XLogP1.96
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline?
The IUPAC name of 5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline (CID 106735705) is 5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline.
What is the SMILES notation for 5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline?
The canonical SMILES for 5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline is CC(C)S(=O)(=O)CCS(=O)c1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline?
The InChIKey is SNLXHLGFXCQPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S2/c1-8(2)18(15,16)6-5-17(14)11-4-3-9(12)7-10(11)13/h3-4,7-8H,5-6,13H2,1-2H3.
What are the key properties of 5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline?
5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline has a molecular weight of 354.29 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline is sourced from PubChem (CID 106735705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).