3-(methylsulfonimidoyl)aniline

C7H10N2OS — CID 59674075

IUPAC3-(methylsulfonimidoyl)aniline
SMILES[H]N=S(C)(=O)c1cccc(N)c1
InChIInChI=1S/C7H10N2OS/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5,9H,8H2,1H3
InChIKeyYPMXUTJIOWFKKM-UHFFFAOYSA-N
MW170.24 g/mol
LogP1.30
Rot. Bonds1

About 3-(methylsulfonimidoyl)aniline

3-(methylsulfonimidoyl)aniline (PubChem CID 59674075) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 3-(methylsulfonimidoyl)aniline.

Molecular Properties

Compound Name3-(methylsulfonimidoyl)aniline
PubChem CID59674075
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name3-(methylsulfonimidoyl)aniline
SMILES[H]N=S(C)(=O)c1cccc(N)c1
InChIInChI=1S/C7H10N2OS/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5,9H,8H2,1H3
InChIKeyYPMXUTJIOWFKKM-UHFFFAOYSA-N
XLogP1.30
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonimidoyl)aniline?
The IUPAC name of 3-(methylsulfonimidoyl)aniline (CID 59674075) is 3-(methylsulfonimidoyl)aniline.
What is the SMILES notation for 3-(methylsulfonimidoyl)aniline?
The canonical SMILES for 3-(methylsulfonimidoyl)aniline is [H]N=S(C)(=O)c1cccc(N)c1.
What is the InChIKey of 3-(methylsulfonimidoyl)aniline?
The InChIKey is YPMXUTJIOWFKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5,9H,8H2,1H3.
What are the key properties of 3-(methylsulfonimidoyl)aniline?
3-(methylsulfonimidoyl)aniline has a molecular weight of 170.24 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonimidoyl)aniline is sourced from PubChem (CID 59674075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).