1-methoxy-3-methylsulfonylpropan-2-one

C5H10O4S — CID 44558334

IUPAC1-methoxy-3-methylsulfonylpropan-2-one
SMILESCOCC(=O)CS(C)(=O)=O
InChIInChI=1S/C5H10O4S/c1-9-3-5(6)4-10(2,7)8/h3-4H2,1-2H3
InChIKeyVOOALQGOSKPOKP-UHFFFAOYSA-N
MW166.20 g/mol
LogP-0.75
Rot. Bonds4

About 1-methoxy-3-methylsulfonylpropan-2-one

1-methoxy-3-methylsulfonylpropan-2-one (PubChem CID 44558334) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 1-methoxy-3-methylsulfonylpropan-2-one.

Molecular Properties

Compound Name1-methoxy-3-methylsulfonylpropan-2-one
PubChem CID44558334
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name1-methoxy-3-methylsulfonylpropan-2-one
SMILESCOCC(=O)CS(C)(=O)=O
InChIInChI=1S/C5H10O4S/c1-9-3-5(6)4-10(2,7)8/h3-4H2,1-2H3
InChIKeyVOOALQGOSKPOKP-UHFFFAOYSA-N
XLogP-0.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-methoxy-3-methylsulfonylpropan-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 1-methoxy-3-methylsulfonylpropan-2-one?
The IUPAC name of 1-methoxy-3-methylsulfonylpropan-2-one (CID 44558334) is 1-methoxy-3-methylsulfonylpropan-2-one.
What is the SMILES notation for 1-methoxy-3-methylsulfonylpropan-2-one?
The canonical SMILES for 1-methoxy-3-methylsulfonylpropan-2-one is COCC(=O)CS(C)(=O)=O.
What is the InChIKey of 1-methoxy-3-methylsulfonylpropan-2-one?
The InChIKey is VOOALQGOSKPOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-9-3-5(6)4-10(2,7)8/h3-4H2,1-2H3.
What are the key properties of 1-methoxy-3-methylsulfonylpropan-2-one?
1-methoxy-3-methylsulfonylpropan-2-one has a molecular weight of 166.20 g/mol, XLogP of -0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methylsulfonylpropan-2-one is sourced from PubChem (CID 44558334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).