3-methyl-4-sulfonylbutan-2-one

C5H8O3S — CID 90948786

IUPAC3-methyl-4-sulfonylbutan-2-one
SMILESCC(=O)C(C)C=S(=O)=O
InChIInChI=1S/C5H8O3S/c1-4(5(2)6)3-9(7)8/h3-4H,1-2H3
InChIKeyXOGGBMMVDXMXMS-UHFFFAOYSA-N
MW148.18 g/mol
LogP-0.11
Rot. Bonds2

About 3-methyl-4-sulfonylbutan-2-one

3-methyl-4-sulfonylbutan-2-one (PubChem CID 90948786) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is 3-methyl-4-sulfonylbutan-2-one.

Molecular Properties

Compound Name3-methyl-4-sulfonylbutan-2-one
PubChem CID90948786
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Name3-methyl-4-sulfonylbutan-2-one
SMILESCC(=O)C(C)C=S(=O)=O
InChIInChI=1S/C5H8O3S/c1-4(5(2)6)3-9(7)8/h3-4H,1-2H3
InChIKeyXOGGBMMVDXMXMS-UHFFFAOYSA-N
XLogP-0.11
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-methyl-4-sulfonylbutan-2-one 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 3-methyl-4-sulfonylbutan-2-one?
The IUPAC name of 3-methyl-4-sulfonylbutan-2-one (CID 90948786) is 3-methyl-4-sulfonylbutan-2-one.
What is the SMILES notation for 3-methyl-4-sulfonylbutan-2-one?
The canonical SMILES for 3-methyl-4-sulfonylbutan-2-one is CC(=O)C(C)C=S(=O)=O.
What is the InChIKey of 3-methyl-4-sulfonylbutan-2-one?
The InChIKey is XOGGBMMVDXMXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-4(5(2)6)3-9(7)8/h3-4H,1-2H3.
What are the key properties of 3-methyl-4-sulfonylbutan-2-one?
3-methyl-4-sulfonylbutan-2-one has a molecular weight of 148.18 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-sulfonylbutan-2-one is sourced from PubChem (CID 90948786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).