3-hydroxy-1,1-dioxothiane-3-carboxylic acid

C6H10O5S — CID 63922636

IUPAC3-hydroxy-1,1-dioxothiane-3-carboxylic acid
SMILESO=C(O)C1(O)CCCS(=O)(=O)C1
InChIInChI=1S/C6H10O5S/c7-5(8)6(9)2-1-3-12(10,11)4-6/h9H,1-4H2,(H,7,8)
InChIKeyJCMDVCCJYAOGRQ-UHFFFAOYSA-N
MW194.21 g/mol
LogP-0.99
Rot. Bonds1

About 3-hydroxy-1,1-dioxothiane-3-carboxylic acid

3-hydroxy-1,1-dioxothiane-3-carboxylic acid (PubChem CID 63922636) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is 3-hydroxy-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-1,1-dioxothiane-3-carboxylic acid
PubChem CID63922636
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name3-hydroxy-1,1-dioxothiane-3-carboxylic acid
SMILESO=C(O)C1(O)CCCS(=O)(=O)C1
InChIInChI=1S/C6H10O5S/c7-5(8)6(9)2-1-3-12(10,11)4-6/h9H,1-4H2,(H,7,8)
InChIKeyJCMDVCCJYAOGRQ-UHFFFAOYSA-N
XLogP-0.99
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 3-hydroxy-1,1-dioxothiane-3-carboxylic acid (CID 63922636) is 3-hydroxy-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 3-hydroxy-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 3-hydroxy-1,1-dioxothiane-3-carboxylic acid is O=C(O)C1(O)CCCS(=O)(=O)C1.
What is the InChIKey of 3-hydroxy-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is JCMDVCCJYAOGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c7-5(8)6(9)2-1-3-12(10,11)4-6/h9H,1-4H2,(H,7,8).
What are the key properties of 3-hydroxy-1,1-dioxothiane-3-carboxylic acid?
3-hydroxy-1,1-dioxothiane-3-carboxylic acid has a molecular weight of 194.21 g/mol, XLogP of -0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 63922636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).