1,1-dioxothietane-2-carboxylic acid

C4H6O4S — CID 67879598

IUPAC1,1-dioxothietane-2-carboxylic acid
SMILESO=C(O)C1CCS1(=O)=O
InChIInChI=1S/C4H6O4S/c5-4(6)3-1-2-9(3,7)8/h3H,1-2H2,(H,5,6)
InChIKeyWCZPHNHOIGWYQX-UHFFFAOYSA-N
MW150.15 g/mol
LogP-0.74
Rot. Bonds1

About 1,1-dioxothietane-2-carboxylic acid

1,1-dioxothietane-2-carboxylic acid (PubChem CID 67879598) has the molecular formula C4H6O4S and a molecular weight of 150.15 g/mol. Its IUPAC name is 1,1-dioxothietane-2-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxothietane-2-carboxylic acid
PubChem CID67879598
Molecular FormulaC4H6O4S
Molecular Weight150.15 g/mol
Exact Mass150.00
IUPAC Name1,1-dioxothietane-2-carboxylic acid
SMILESO=C(O)C1CCS1(=O)=O
InChIInChI=1S/C4H6O4S/c5-4(6)3-1-2-9(3,7)8/h3H,1-2H2,(H,5,6)
InChIKeyWCZPHNHOIGWYQX-UHFFFAOYSA-N
XLogP-0.74
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.15
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxothietane-2-carboxylic acid?
The IUPAC name of 1,1-dioxothietane-2-carboxylic acid (CID 67879598) is 1,1-dioxothietane-2-carboxylic acid.
What is the SMILES notation for 1,1-dioxothietane-2-carboxylic acid?
The canonical SMILES for 1,1-dioxothietane-2-carboxylic acid is O=C(O)C1CCS1(=O)=O.
What is the InChIKey of 1,1-dioxothietane-2-carboxylic acid?
The InChIKey is WCZPHNHOIGWYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4S/c5-4(6)3-1-2-9(3,7)8/h3H,1-2H2,(H,5,6).
What are the key properties of 1,1-dioxothietane-2-carboxylic acid?
1,1-dioxothietane-2-carboxylic acid has a molecular weight of 150.15 g/mol, XLogP of -0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxothietane-2-carboxylic acid is sourced from PubChem (CID 67879598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).