4-propanoylthiane-3,5-dione

C8H10O3S — CID 14279961

IUPAC4-propanoylthiane-3,5-dione
SMILESCCC(=O)C1C(=O)CSCC1=O
InChIInChI=1S/C8H10O3S/c1-2-5(9)8-6(10)3-12-4-7(8)11/h8H,2-4H2,1H3
InChIKeyBELYJGVVZOFJRD-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.47
Rot. Bonds2

About 4-propanoylthiane-3,5-dione

4-propanoylthiane-3,5-dione (PubChem CID 14279961) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is 4-propanoylthiane-3,5-dione.

Molecular Properties

Compound Name4-propanoylthiane-3,5-dione
PubChem CID14279961
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name4-propanoylthiane-3,5-dione
SMILESCCC(=O)C1C(=O)CSCC1=O
InChIInChI=1S/C8H10O3S/c1-2-5(9)8-6(10)3-12-4-7(8)11/h8H,2-4H2,1H3
InChIKeyBELYJGVVZOFJRD-UHFFFAOYSA-N
XLogP0.47
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-propanoylthiane-3,5-dione?
The IUPAC name of 4-propanoylthiane-3,5-dione (CID 14279961) is 4-propanoylthiane-3,5-dione.
What is the SMILES notation for 4-propanoylthiane-3,5-dione?
The canonical SMILES for 4-propanoylthiane-3,5-dione is CCC(=O)C1C(=O)CSCC1=O.
What is the InChIKey of 4-propanoylthiane-3,5-dione?
The InChIKey is BELYJGVVZOFJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-2-5(9)8-6(10)3-12-4-7(8)11/h8H,2-4H2,1H3.
What are the key properties of 4-propanoylthiane-3,5-dione?
4-propanoylthiane-3,5-dione has a molecular weight of 186.23 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propanoylthiane-3,5-dione is sourced from PubChem (CID 14279961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).