5-methyl-2-(2-propylsulfonylethylsulfanyl)aniline

C12H19NO2S2 — CID 106725583

IUPAC5-methyl-2-(2-propylsulfonylethylsulfanyl)aniline
SMILESCCCS(=O)(=O)CCSc1ccc(C)cc1N
InChIInChI=1S/C12H19NO2S2/c1-3-7-17(14,15)8-6-16-12-5-4-10(2)9-11(12)13/h4-5,9H,3,6-8,13H2,1-2H3
InChIKeyULORGEHEWGJFBQ-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.49
Rot. Bonds6

About 5-methyl-2-(2-propylsulfonylethylsulfanyl)aniline

5-methyl-2-(2-propylsulfonylethylsulfanyl)aniline (PubChem CID 106725583) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is 5-methyl-2-(2-propylsulfonylethylsulfanyl)aniline.

Molecular Properties

Compound Name5-methyl-2-(2-propylsulfonylethylsulfanyl)aniline
PubChem CID106725583
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC Name5-methyl-2-(2-propylsulfonylethylsulfanyl)aniline
SMILESCCCS(=O)(=O)CCSc1ccc(C)cc1N
InChIInChI=1S/C12H19NO2S2/c1-3-7-17(14,15)8-6-16-12-5-4-10(2)9-11(12)13/h4-5,9H,3,6-8,13H2,1-2H3
InChIKeyULORGEHEWGJFBQ-UHFFFAOYSA-N
XLogP2.49
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.49
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-methyl-2-(2-propylsulfonylethylsulfanyl)aniline?
The IUPAC name of 5-methyl-2-(2-propylsulfonylethylsulfanyl)aniline (CID 106725583) is 5-methyl-2-(2-propylsulfonylethylsulfanyl)aniline.
What is the SMILES notation for 5-methyl-2-(2-propylsulfonylethylsulfanyl)aniline?
The canonical SMILES for 5-methyl-2-(2-propylsulfonylethylsulfanyl)aniline is CCCS(=O)(=O)CCSc1ccc(C)cc1N.
What is the InChIKey of 5-methyl-2-(2-propylsulfonylethylsulfanyl)aniline?
The InChIKey is ULORGEHEWGJFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-3-7-17(14,15)8-6-16-12-5-4-10(2)9-11(12)13/h4-5,9H,3,6-8,13H2,1-2H3.
What are the key properties of 5-methyl-2-(2-propylsulfonylethylsulfanyl)aniline?
5-methyl-2-(2-propylsulfonylethylsulfanyl)aniline has a molecular weight of 273.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-propylsulfonylethylsulfanyl)aniline is sourced from PubChem (CID 106725583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).