3-(1,1-dioxothiolan-3-yl)oxolane-2,5-dione

C8H10O5S — CID 165464474

IUPAC3-(1,1-dioxothiolan-3-yl)oxolane-2,5-dione
SMILESO=C1CC(C2CCS(=O)(=O)C2)C(=O)O1
InChIInChI=1S/C8H10O5S/c9-7-3-6(8(10)13-7)5-1-2-14(11,12)4-5/h5-6H,1-4H2
InChIKeyWJNLDMFLCWSTQO-UHFFFAOYSA-N
MW218.23 g/mol
LogP-0.49
Rot. Bonds1

About 3-(1,1-dioxothiolan-3-yl)oxolane-2,5-dione

3-(1,1-dioxothiolan-3-yl)oxolane-2,5-dione (PubChem CID 165464474) has the molecular formula C8H10O5S and a molecular weight of 218.23 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)oxolane-2,5-dione
PubChem CID165464474
Molecular FormulaC8H10O5S
Molecular Weight218.23 g/mol
Exact Mass218.02
IUPAC Name3-(1,1-dioxothiolan-3-yl)oxolane-2,5-dione
SMILESO=C1CC(C2CCS(=O)(=O)C2)C(=O)O1
InChIInChI=1S/C8H10O5S/c9-7-3-6(8(10)13-7)5-1-2-14(11,12)4-5/h5-6H,1-4H2
InChIKeyWJNLDMFLCWSTQO-UHFFFAOYSA-N
XLogP-0.49
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(1,1-dioxothiolan-3-yl)oxolane-2,5-dione?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)oxolane-2,5-dione (CID 165464474) is 3-(1,1-dioxothiolan-3-yl)oxolane-2,5-dione.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)oxolane-2,5-dione?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)oxolane-2,5-dione is O=C1CC(C2CCS(=O)(=O)C2)C(=O)O1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)oxolane-2,5-dione?
The InChIKey is WJNLDMFLCWSTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5S/c9-7-3-6(8(10)13-7)5-1-2-14(11,12)4-5/h5-6H,1-4H2.
What are the key properties of 3-(1,1-dioxothiolan-3-yl)oxolane-2,5-dione?
3-(1,1-dioxothiolan-3-yl)oxolane-2,5-dione has a molecular weight of 218.23 g/mol, XLogP of -0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)oxolane-2,5-dione is sourced from PubChem (CID 165464474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).