2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline

C11H17NO3S2 — CID 81187751

IUPAC2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline
SMILESCCS(=O)(=O)CCS(=O)c1cccc(C)c1N
InChIInChI=1S/C11H17NO3S2/c1-3-17(14,15)8-7-16(13)10-6-4-5-9(2)11(10)12/h4-6H,3,7-8,12H2,1-2H3
InChIKeyHKLILLBOPLAWCK-UHFFFAOYSA-N
MW275.39 g/mol
LogP1.12
Rot. Bonds5

About 2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline

2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline (PubChem CID 81187751) has the molecular formula C11H17NO3S2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline.

Molecular Properties

Compound Name2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline
PubChem CID81187751
Molecular FormulaC11H17NO3S2
Molecular Weight275.39 g/mol
Exact Mass275.06
IUPAC Name2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline
SMILESCCS(=O)(=O)CCS(=O)c1cccc(C)c1N
InChIInChI=1S/C11H17NO3S2/c1-3-17(14,15)8-7-16(13)10-6-4-5-9(2)11(10)12/h4-6H,3,7-8,12H2,1-2H3
InChIKeyHKLILLBOPLAWCK-UHFFFAOYSA-N
XLogP1.12
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 51.12
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 2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline?
The IUPAC name of 2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline (CID 81187751) is 2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline.
What is the SMILES notation for 2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline?
The canonical SMILES for 2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline is CCS(=O)(=O)CCS(=O)c1cccc(C)c1N.
What is the InChIKey of 2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline?
The InChIKey is HKLILLBOPLAWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S2/c1-3-17(14,15)8-7-16(13)10-6-4-5-9(2)11(10)12/h4-6H,3,7-8,12H2,1-2H3.
What are the key properties of 2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline?
2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline has a molecular weight of 275.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline is sourced from PubChem (CID 81187751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).