1,1-dioxothiane-2-carboxylic acid

C6H10O4S — CID 71756111

IUPAC1,1-dioxothiane-2-carboxylic acid
SMILESO=C(O)C1CCCCS1(=O)=O
InChIInChI=1S/C6H10O4S/c7-6(8)5-3-1-2-4-11(5,9)10/h5H,1-4H2,(H,7,8)
InChIKeyAEIPFFMFODEYLP-UHFFFAOYSA-N
MW178.21 g/mol
LogP0.04
Rot. Bonds1

About 1,1-dioxothiane-2-carboxylic acid

1,1-dioxothiane-2-carboxylic acid (PubChem CID 71756111) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 1,1-dioxothiane-2-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxothiane-2-carboxylic acid
PubChem CID71756111
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name1,1-dioxothiane-2-carboxylic acid
SMILESO=C(O)C1CCCCS1(=O)=O
InChIInChI=1S/C6H10O4S/c7-6(8)5-3-1-2-4-11(5,9)10/h5H,1-4H2,(H,7,8)
InChIKeyAEIPFFMFODEYLP-UHFFFAOYSA-N
XLogP0.04
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxothiane-2-carboxylic acid?
The IUPAC name of 1,1-dioxothiane-2-carboxylic acid (CID 71756111) is 1,1-dioxothiane-2-carboxylic acid.
What is the SMILES notation for 1,1-dioxothiane-2-carboxylic acid?
The canonical SMILES for 1,1-dioxothiane-2-carboxylic acid is O=C(O)C1CCCCS1(=O)=O.
What is the InChIKey of 1,1-dioxothiane-2-carboxylic acid?
The InChIKey is AEIPFFMFODEYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c7-6(8)5-3-1-2-4-11(5,9)10/h5H,1-4H2,(H,7,8).
What are the key properties of 1,1-dioxothiane-2-carboxylic acid?
1,1-dioxothiane-2-carboxylic acid has a molecular weight of 178.21 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxothiane-2-carboxylic acid is sourced from PubChem (CID 71756111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).