1,1-dioxothiane-4-carboxylic acid

C6H10O4S — CID 1491755

IUPAC1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C6H10O4S/c7-6(8)5-1-3-11(9,10)4-2-5/h5H,1-4H2,(H,7,8)
InChIKeyRPJRJUVGGDVVDF-UHFFFAOYSA-N
MW178.21 g/mol
LogP-0.10
Rot. Bonds1

About 1,1-dioxothiane-4-carboxylic acid

1,1-dioxothiane-4-carboxylic acid (PubChem CID 1491755) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxothiane-4-carboxylic acid
PubChem CID1491755
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C6H10O4S/c7-6(8)5-1-3-11(9,10)4-2-5/h5H,1-4H2,(H,7,8)
InChIKeyRPJRJUVGGDVVDF-UHFFFAOYSA-N
XLogP-0.10
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 ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 1,1-dioxothiane-4-carboxylic acid (CID 1491755) is 1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 1,1-dioxothiane-4-carboxylic acid is O=C(O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 1,1-dioxothiane-4-carboxylic acid?
The InChIKey is RPJRJUVGGDVVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c7-6(8)5-1-3-11(9,10)4-2-5/h5H,1-4H2,(H,7,8).
What are the key properties of 1,1-dioxothiane-4-carboxylic acid?
1,1-dioxothiane-4-carboxylic acid has a molecular weight of 178.21 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 1491755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).