1-ethylsulfonylethanone

C4H8O3S — CID 22268884

IUPAC1-ethylsulfonylethanone
SMILESCCS(=O)(=O)C(C)=O
InChIInChI=1S/C4H8O3S/c1-3-8(6,7)4(2)5/h3H2,1-2H3
InChIKeyUHAFTWWIWDJQDW-UHFFFAOYSA-N
MW136.17 g/mol
LogP-0.03
Rot. Bonds1

About 1-ethylsulfonylethanone

1-ethylsulfonylethanone (PubChem CID 22268884) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is 1-ethylsulfonylethanone.

Molecular Properties

Compound Name1-ethylsulfonylethanone
PubChem CID22268884
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Name1-ethylsulfonylethanone
SMILESCCS(=O)(=O)C(C)=O
InChIInChI=1S/C4H8O3S/c1-3-8(6,7)4(2)5/h3H2,1-2H3
InChIKeyUHAFTWWIWDJQDW-UHFFFAOYSA-N
XLogP-0.03
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonylethanone?
The IUPAC name of 1-ethylsulfonylethanone (CID 22268884) is 1-ethylsulfonylethanone.
What is the SMILES notation for 1-ethylsulfonylethanone?
The canonical SMILES for 1-ethylsulfonylethanone is CCS(=O)(=O)C(C)=O.
What is the InChIKey of 1-ethylsulfonylethanone?
The InChIKey is UHAFTWWIWDJQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S/c1-3-8(6,7)4(2)5/h3H2,1-2H3.
What are the key properties of 1-ethylsulfonylethanone?
1-ethylsulfonylethanone has a molecular weight of 136.17 g/mol, XLogP of -0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonylethanone is sourced from PubChem (CID 22268884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).