1,1-dioxothiane-3,5-dione

C5H6O4S — CID 127054581

IUPAC1,1-dioxothiane-3,5-dione
SMILESO=C1CC(=O)CS(=O)(=O)C1
InChIInChI=1S/C5H6O4S/c6-4-1-5(7)3-10(8,9)2-4/h1-3H2
InChIKeyMYQIFAZADIQVBV-UHFFFAOYSA-N
MW162.17 g/mol
LogP-1.06
Rot. Bonds

About 1,1-dioxothiane-3,5-dione

1,1-dioxothiane-3,5-dione (PubChem CID 127054581) has the molecular formula C5H6O4S and a molecular weight of 162.17 g/mol. Its IUPAC name is 1,1-dioxothiane-3,5-dione.

Molecular Properties

Compound Name1,1-dioxothiane-3,5-dione
PubChem CID127054581
Molecular FormulaC5H6O4S
Molecular Weight162.17 g/mol
Exact Mass162.00
IUPAC Name1,1-dioxothiane-3,5-dione
SMILESO=C1CC(=O)CS(=O)(=O)C1
InChIInChI=1S/C5H6O4S/c6-4-1-5(7)3-10(8,9)2-4/h1-3H2
InChIKeyMYQIFAZADIQVBV-UHFFFAOYSA-N
XLogP-1.06
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 5-1.06
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 1,1-dioxothiane-3,5-dione?
The IUPAC name of 1,1-dioxothiane-3,5-dione (CID 127054581) is 1,1-dioxothiane-3,5-dione.
What is the SMILES notation for 1,1-dioxothiane-3,5-dione?
The canonical SMILES for 1,1-dioxothiane-3,5-dione is O=C1CC(=O)CS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxothiane-3,5-dione?
The InChIKey is MYQIFAZADIQVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4S/c6-4-1-5(7)3-10(8,9)2-4/h1-3H2.
What are the key properties of 1,1-dioxothiane-3,5-dione?
1,1-dioxothiane-3,5-dione has a molecular weight of 162.17 g/mol, XLogP of -1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxothiane-3,5-dione is sourced from PubChem (CID 127054581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).