1-(2-acetyl-3-oxo-1,3-oxathiolan-2-yl)ethanone

C7H10O4S — CID 102005305

IUPAC1-(2-acetyl-3-oxo-1,3-oxathiolan-2-yl)ethanone
SMILESCC(=O)C1(C(C)=O)OCCS1=O
InChIInChI=1S/C7H10O4S/c1-5(8)7(6(2)9)11-3-4-12(7)10/h3-4H2,1-2H3
InChIKeySTJKFFATTJQQQN-UHFFFAOYSA-N
MW190.22 g/mol
LogP-0.36
Rot. Bonds2

About 1-(2-acetyl-3-oxo-1,3-oxathiolan-2-yl)ethanone

1-(2-acetyl-3-oxo-1,3-oxathiolan-2-yl)ethanone (PubChem CID 102005305) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is 1-(2-acetyl-3-oxo-1,3-oxathiolan-2-yl)ethanone.

Molecular Properties

Compound Name1-(2-acetyl-3-oxo-1,3-oxathiolan-2-yl)ethanone
PubChem CID102005305
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name1-(2-acetyl-3-oxo-1,3-oxathiolan-2-yl)ethanone
SMILESCC(=O)C1(C(C)=O)OCCS1=O
InChIInChI=1S/C7H10O4S/c1-5(8)7(6(2)9)11-3-4-12(7)10/h3-4H2,1-2H3
InChIKeySTJKFFATTJQQQN-UHFFFAOYSA-N
XLogP-0.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-3-oxo-1,3-oxathiolan-2-yl)ethanone?
The IUPAC name of 1-(2-acetyl-3-oxo-1,3-oxathiolan-2-yl)ethanone (CID 102005305) is 1-(2-acetyl-3-oxo-1,3-oxathiolan-2-yl)ethanone.
What is the SMILES notation for 1-(2-acetyl-3-oxo-1,3-oxathiolan-2-yl)ethanone?
The canonical SMILES for 1-(2-acetyl-3-oxo-1,3-oxathiolan-2-yl)ethanone is CC(=O)C1(C(C)=O)OCCS1=O.
What is the InChIKey of 1-(2-acetyl-3-oxo-1,3-oxathiolan-2-yl)ethanone?
The InChIKey is STJKFFATTJQQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-5(8)7(6(2)9)11-3-4-12(7)10/h3-4H2,1-2H3.
What are the key properties of 1-(2-acetyl-3-oxo-1,3-oxathiolan-2-yl)ethanone?
1-(2-acetyl-3-oxo-1,3-oxathiolan-2-yl)ethanone has a molecular weight of 190.22 g/mol, XLogP of -0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-3-oxo-1,3-oxathiolan-2-yl)ethanone is sourced from PubChem (CID 102005305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).