3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid

C9H14O5S — CID 62740968

IUPAC3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1(C2CCS(=O)(=O)C2)CCOC1
InChIInChI=1S/C9H14O5S/c10-8(11)9(2-3-14-6-9)7-1-4-15(12,13)5-7/h7H,1-6H2,(H,10,11)
InChIKeyIKBFBKJSPSWUDF-UHFFFAOYSA-N
MW234.27 g/mol
LogP-0.09
Rot. Bonds2

About 3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid

3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid (PubChem CID 62740968) has the molecular formula C9H14O5S and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid
PubChem CID62740968
Molecular FormulaC9H14O5S
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Name3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1(C2CCS(=O)(=O)C2)CCOC1
InChIInChI=1S/C9H14O5S/c10-8(11)9(2-3-14-6-9)7-1-4-15(12,13)5-7/h7H,1-6H2,(H,10,11)
InChIKeyIKBFBKJSPSWUDF-UHFFFAOYSA-N
XLogP-0.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid (CID 62740968) is 3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid is O=C(O)C1(C2CCS(=O)(=O)C2)CCOC1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid?
The InChIKey is IKBFBKJSPSWUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5S/c10-8(11)9(2-3-14-6-9)7-1-4-15(12,13)5-7/h7H,1-6H2,(H,10,11).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid?
3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid has a molecular weight of 234.27 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid is sourced from PubChem (CID 62740968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).