thiolane-2,4-dione

C4H4O2S — CID 10214383

IUPACthiolane-2,4-dione
SMILESO=C1CSC(=O)C1
InChIInChI=1S/C4H4O2S/c5-3-1-4(6)7-2-3/h1-2H2
InChIKeyKJLXVAPBVMFHOL-UHFFFAOYSA-N
MW116.14 g/mol
LogP0.22
Rot. Bonds

About thiolane-2,4-dione

thiolane-2,4-dione (PubChem CID 10214383) has the molecular formula C4H4O2S and a molecular weight of 116.14 g/mol. Its IUPAC name is thiolane-2,4-dione.

Molecular Properties

Compound Namethiolane-2,4-dione
PubChem CID10214383
Molecular FormulaC4H4O2S
Molecular Weight116.14 g/mol
Exact Mass115.99
IUPAC Namethiolane-2,4-dione
SMILESO=C1CSC(=O)C1
InChIInChI=1S/C4H4O2S/c5-3-1-4(6)7-2-3/h1-2H2
InChIKeyKJLXVAPBVMFHOL-UHFFFAOYSA-N
XLogP0.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.14
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thiolane-2,4-dione?
The IUPAC name of thiolane-2,4-dione (CID 10214383) is thiolane-2,4-dione.
What is the SMILES notation for thiolane-2,4-dione?
The canonical SMILES for thiolane-2,4-dione is O=C1CSC(=O)C1.
What is the InChIKey of thiolane-2,4-dione?
The InChIKey is KJLXVAPBVMFHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O2S/c5-3-1-4(6)7-2-3/h1-2H2.
What are the key properties of thiolane-2,4-dione?
thiolane-2,4-dione has a molecular weight of 116.14 g/mol, XLogP of 0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiolane-2,4-dione is sourced from PubChem (CID 10214383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).