1-ethylsulfonylpropan-2-one

C5H10O3S — CID 522856

IUPAC1-ethylsulfonylpropan-2-one
SMILESCCS(=O)(=O)CC(C)=O
InChIInChI=1S/C5H10O3S/c1-3-9(7,8)4-5(2)6/h3-4H2,1-2H3
InChIKeyQZKCAVXRXZLZSJ-UHFFFAOYSA-N
MW150.20 g/mol
LogP0.01
Rot. Bonds3

About 1-ethylsulfonylpropan-2-one

1-ethylsulfonylpropan-2-one (PubChem CID 522856) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is 1-ethylsulfonylpropan-2-one.

Molecular Properties

Compound Name1-ethylsulfonylpropan-2-one
PubChem CID522856
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Name1-ethylsulfonylpropan-2-one
SMILESCCS(=O)(=O)CC(C)=O
InChIInChI=1S/C5H10O3S/c1-3-9(7,8)4-5(2)6/h3-4H2,1-2H3
InChIKeyQZKCAVXRXZLZSJ-UHFFFAOYSA-N
XLogP0.01
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonylpropan-2-one?
The IUPAC name of 1-ethylsulfonylpropan-2-one (CID 522856) is 1-ethylsulfonylpropan-2-one.
What is the SMILES notation for 1-ethylsulfonylpropan-2-one?
The canonical SMILES for 1-ethylsulfonylpropan-2-one is CCS(=O)(=O)CC(C)=O.
What is the InChIKey of 1-ethylsulfonylpropan-2-one?
The InChIKey is QZKCAVXRXZLZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S/c1-3-9(7,8)4-5(2)6/h3-4H2,1-2H3.
What are the key properties of 1-ethylsulfonylpropan-2-one?
1-ethylsulfonylpropan-2-one has a molecular weight of 150.20 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonylpropan-2-one is sourced from PubChem (CID 522856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).