1-methylsulfonylpropan-2-imine

C4H9NO2S — CID 54005172

IUPAC1-methylsulfonylpropan-2-imine
SMILES[H]/N=C(\C)CS(C)(=O)=O
InChIInChI=1S/C4H9NO2S/c1-4(5)3-8(2,6)7/h5H,3H2,1-2H3/b5-4+
InChIKeyKOISKFKXIYJYDD-SNAWJCMRSA-N
MW135.19 g/mol
LogP0.07
Rot. Bonds2

About 1-methylsulfonylpropan-2-imine

1-methylsulfonylpropan-2-imine (PubChem CID 54005172) has the molecular formula C4H9NO2S and a molecular weight of 135.19 g/mol. Its IUPAC name is 1-methylsulfonylpropan-2-imine.

Molecular Properties

Compound Name1-methylsulfonylpropan-2-imine
PubChem CID54005172
Molecular FormulaC4H9NO2S
Molecular Weight135.19 g/mol
Exact Mass135.04
IUPAC Name1-methylsulfonylpropan-2-imine
SMILES[H]/N=C(\C)CS(C)(=O)=O
InChIInChI=1S/C4H9NO2S/c1-4(5)3-8(2,6)7/h5H,3H2,1-2H3/b5-4+
InChIKeyKOISKFKXIYJYDD-SNAWJCMRSA-N
XLogP0.07
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-methylsulfonylpropan-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylpropan-2-imine?
The IUPAC name of 1-methylsulfonylpropan-2-imine (CID 54005172) is 1-methylsulfonylpropan-2-imine.
What is the SMILES notation for 1-methylsulfonylpropan-2-imine?
The canonical SMILES for 1-methylsulfonylpropan-2-imine is [H]/N=C(\C)CS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonylpropan-2-imine?
The InChIKey is KOISKFKXIYJYDD-SNAWJCMRSA-N. The full InChI is InChI=1S/C4H9NO2S/c1-4(5)3-8(2,6)7/h5H,3H2,1-2H3/b5-4+.
What are the key properties of 1-methylsulfonylpropan-2-imine?
1-methylsulfonylpropan-2-imine has a molecular weight of 135.19 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylpropan-2-imine is sourced from PubChem (CID 54005172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).