1,1-dioxo-3-(oxolan-2-ylmethyl)thiolane-3-carboxylic acid

C10H16O5S — CID 78991891

IUPAC1,1-dioxo-3-(oxolan-2-ylmethyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCCO2)CCS(=O)(=O)C1
InChIInChI=1S/C10H16O5S/c11-9(12)10(3-5-16(13,14)7-10)6-8-2-1-4-15-8/h8H,1-7H2,(H,11,12)
InChIKeyVIEBQLLNQOCTMV-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.44
Rot. Bonds3

About 1,1-dioxo-3-(oxolan-2-ylmethyl)thiolane-3-carboxylic acid

1,1-dioxo-3-(oxolan-2-ylmethyl)thiolane-3-carboxylic acid (PubChem CID 78991891) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is 1,1-dioxo-3-(oxolan-2-ylmethyl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3-(oxolan-2-ylmethyl)thiolane-3-carboxylic acid
PubChem CID78991891
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name1,1-dioxo-3-(oxolan-2-ylmethyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCCO2)CCS(=O)(=O)C1
InChIInChI=1S/C10H16O5S/c11-9(12)10(3-5-16(13,14)7-10)6-8-2-1-4-15-8/h8H,1-7H2,(H,11,12)
InChIKeyVIEBQLLNQOCTMV-UHFFFAOYSA-N
XLogP0.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(oxolan-2-ylmethyl)thiolane-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-3-(oxolan-2-ylmethyl)thiolane-3-carboxylic acid (CID 78991891) is 1,1-dioxo-3-(oxolan-2-ylmethyl)thiolane-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3-(oxolan-2-ylmethyl)thiolane-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3-(oxolan-2-ylmethyl)thiolane-3-carboxylic acid is O=C(O)C1(CC2CCCO2)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-(oxolan-2-ylmethyl)thiolane-3-carboxylic acid?
The InChIKey is VIEBQLLNQOCTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c11-9(12)10(3-5-16(13,14)7-10)6-8-2-1-4-15-8/h8H,1-7H2,(H,11,12).
What are the key properties of 1,1-dioxo-3-(oxolan-2-ylmethyl)thiolane-3-carboxylic acid?
1,1-dioxo-3-(oxolan-2-ylmethyl)thiolane-3-carboxylic acid has a molecular weight of 248.30 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(oxolan-2-ylmethyl)thiolane-3-carboxylic acid is sourced from PubChem (CID 78991891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).