1,1-dioxothietane-3-carboxylic acid

C4H6O4S — CID 24864054

IUPAC1,1-dioxothietane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)C1
InChIInChI=1S/C4H6O4S/c5-4(6)3-1-9(7,8)2-3/h3H,1-2H2,(H,5,6)
InChIKeyYRWVDUXZQYVBJF-UHFFFAOYSA-N
MW150.15 g/mol
LogP-0.88
Rot. Bonds1

About 1,1-dioxothietane-3-carboxylic acid

1,1-dioxothietane-3-carboxylic acid (PubChem CID 24864054) has the molecular formula C4H6O4S and a molecular weight of 150.15 g/mol. Its IUPAC name is 1,1-dioxothietane-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxothietane-3-carboxylic acid
PubChem CID24864054
Molecular FormulaC4H6O4S
Molecular Weight150.15 g/mol
Exact Mass150.00
IUPAC Name1,1-dioxothietane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)C1
InChIInChI=1S/C4H6O4S/c5-4(6)3-1-9(7,8)2-3/h3H,1-2H2,(H,5,6)
InChIKeyYRWVDUXZQYVBJF-UHFFFAOYSA-N
XLogP-0.88
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 ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1-dioxothietane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3'-Sulfonylbis(propanoic acid)
CID 80512
3-(Methylsulfonyl)propanoic acid
CID 120308
1-Oxo-1lambda4-thietane-3-carboxylic acid
CID 23270603
3-Methanesulfonyl-2,2-dimethylpropanoic acid
CID 220247
3-(2-Methylpropanesulfonyl)propanoic acid
CID 24710331
3-Methanesulfonyl-2-methylpropanoic acid
CID 22142344
1,1-Dioxo-1lambda6-thietane-2-carboxylic acid
CID 67879598
2-(1,1-Dioxo-1lambda6-thietan-3-yl)acetic acid
CID 71669232
1,1-Dioxo-3-(trifluoromethyl)-1lambda6-thietane-3-carboxylic acid
CID 105471915
3-(Fluoromethylsulfonyl)propanoic acid
CID 84653674
3-(Fluoromethylsulfonyl)-2-methylpropanoic acid
CID 84718828
3-(Fluoromethyl)-1,1-dioxothietane-3-carboxylic acid
CID 105439854

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxothietane-3-carboxylic acid?
The IUPAC name of 1,1-dioxothietane-3-carboxylic acid (CID 24864054) is 1,1-dioxothietane-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxothietane-3-carboxylic acid?
The canonical SMILES for 1,1-dioxothietane-3-carboxylic acid is O=C(O)C1CS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxothietane-3-carboxylic acid?
The InChIKey is YRWVDUXZQYVBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4S/c5-4(6)3-1-9(7,8)2-3/h3H,1-2H2,(H,5,6).
What are the key properties of 1,1-dioxothietane-3-carboxylic acid?
1,1-dioxothietane-3-carboxylic acid has a molecular weight of 150.15 g/mol, XLogP of -0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxothietane-3-carboxylic acid is sourced from PubChem (CID 24864054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).