4-hydroxythiane-2,3-dione

C5H6O3S — CID 69184821

IUPAC4-hydroxythiane-2,3-dione
SMILESO=C1SCCC(O)C1=O
InChIInChI=1S/C5H6O3S/c6-3-1-2-9-5(8)4(3)7/h3,6H,1-2H2
InChIKeyRDZGZMHTUZANFC-UHFFFAOYSA-N
MW146.17 g/mol
LogP-0.42
Rot. Bonds

About 4-hydroxythiane-2,3-dione

4-hydroxythiane-2,3-dione (PubChem CID 69184821) has the molecular formula C5H6O3S and a molecular weight of 146.17 g/mol. Its IUPAC name is 4-hydroxythiane-2,3-dione.

Molecular Properties

Compound Name4-hydroxythiane-2,3-dione
PubChem CID69184821
Molecular FormulaC5H6O3S
Molecular Weight146.17 g/mol
Exact Mass146.00
IUPAC Name4-hydroxythiane-2,3-dione
SMILESO=C1SCCC(O)C1=O
InChIInChI=1S/C5H6O3S/c6-3-1-2-9-5(8)4(3)7/h3,6H,1-2H2
InChIKeyRDZGZMHTUZANFC-UHFFFAOYSA-N
XLogP-0.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxythiane-2,3-dione?
The IUPAC name of 4-hydroxythiane-2,3-dione (CID 69184821) is 4-hydroxythiane-2,3-dione.
What is the SMILES notation for 4-hydroxythiane-2,3-dione?
The canonical SMILES for 4-hydroxythiane-2,3-dione is O=C1SCCC(O)C1=O.
What is the InChIKey of 4-hydroxythiane-2,3-dione?
The InChIKey is RDZGZMHTUZANFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3S/c6-3-1-2-9-5(8)4(3)7/h3,6H,1-2H2.
What are the key properties of 4-hydroxythiane-2,3-dione?
4-hydroxythiane-2,3-dione has a molecular weight of 146.17 g/mol, XLogP of -0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxythiane-2,3-dione is sourced from PubChem (CID 69184821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).