4-oxothiane-3-carboxylic acid

C6H8O3S — CID 22617731

IUPAC4-oxothiane-3-carboxylic acid
SMILESO=C(O)C1CSCCC1=O
InChIInChI=1S/C6H8O3S/c7-5-1-2-10-3-4(5)6(8)9/h4H,1-3H2,(H,8,9)
InChIKeySAOJFSNTOPDGMJ-UHFFFAOYSA-N
MW160.19 g/mol
LogP0.39
Rot. Bonds1

About 4-oxothiane-3-carboxylic acid

4-oxothiane-3-carboxylic acid (PubChem CID 22617731) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is 4-oxothiane-3-carboxylic acid.

Molecular Properties

Compound Name4-oxothiane-3-carboxylic acid
PubChem CID22617731
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name4-oxothiane-3-carboxylic acid
SMILESO=C(O)C1CSCCC1=O
InChIInChI=1S/C6H8O3S/c7-5-1-2-10-3-4(5)6(8)9/h4H,1-3H2,(H,8,9)
InChIKeySAOJFSNTOPDGMJ-UHFFFAOYSA-N
XLogP0.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxothiane-3-carboxylic acid?
The IUPAC name of 4-oxothiane-3-carboxylic acid (CID 22617731) is 4-oxothiane-3-carboxylic acid.
What is the SMILES notation for 4-oxothiane-3-carboxylic acid?
The canonical SMILES for 4-oxothiane-3-carboxylic acid is O=C(O)C1CSCCC1=O.
What is the InChIKey of 4-oxothiane-3-carboxylic acid?
The InChIKey is SAOJFSNTOPDGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S/c7-5-1-2-10-3-4(5)6(8)9/h4H,1-3H2,(H,8,9).
What are the key properties of 4-oxothiane-3-carboxylic acid?
4-oxothiane-3-carboxylic acid has a molecular weight of 160.19 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxothiane-3-carboxylic acid is sourced from PubChem (CID 22617731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).