3-propanoyl-5-(thian-3-yl)oxane-2,4-dione

C13H18O4S — CID 15729829

IUPAC3-propanoyl-5-(thian-3-yl)oxane-2,4-dione
SMILESCCC(=O)C1C(=O)OCC(C2CCCSC2)C1=O
InChIInChI=1S/C13H18O4S/c1-2-10(14)11-12(15)9(6-17-13(11)16)8-4-3-5-18-7-8/h8-9,11H,2-7H2,1H3
InChIKeyDQJCJFPAZARXQG-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.47
Rot. Bonds3

About 3-propanoyl-5-(thian-3-yl)oxane-2,4-dione

3-propanoyl-5-(thian-3-yl)oxane-2,4-dione (PubChem CID 15729829) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-propanoyl-5-(thian-3-yl)oxane-2,4-dione.

Molecular Properties

Compound Name3-propanoyl-5-(thian-3-yl)oxane-2,4-dione
PubChem CID15729829
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name3-propanoyl-5-(thian-3-yl)oxane-2,4-dione
SMILESCCC(=O)C1C(=O)OCC(C2CCCSC2)C1=O
InChIInChI=1S/C13H18O4S/c1-2-10(14)11-12(15)9(6-17-13(11)16)8-4-3-5-18-7-8/h8-9,11H,2-7H2,1H3
InChIKeyDQJCJFPAZARXQG-UHFFFAOYSA-N
XLogP1.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-propanoyl-5-(thian-3-yl)oxane-2,4-dione?
The IUPAC name of 3-propanoyl-5-(thian-3-yl)oxane-2,4-dione (CID 15729829) is 3-propanoyl-5-(thian-3-yl)oxane-2,4-dione.
What is the SMILES notation for 3-propanoyl-5-(thian-3-yl)oxane-2,4-dione?
The canonical SMILES for 3-propanoyl-5-(thian-3-yl)oxane-2,4-dione is CCC(=O)C1C(=O)OCC(C2CCCSC2)C1=O.
What is the InChIKey of 3-propanoyl-5-(thian-3-yl)oxane-2,4-dione?
The InChIKey is DQJCJFPAZARXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-2-10(14)11-12(15)9(6-17-13(11)16)8-4-3-5-18-7-8/h8-9,11H,2-7H2,1H3.
What are the key properties of 3-propanoyl-5-(thian-3-yl)oxane-2,4-dione?
3-propanoyl-5-(thian-3-yl)oxane-2,4-dione has a molecular weight of 270.35 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanoyl-5-(thian-3-yl)oxane-2,4-dione is sourced from PubChem (CID 15729829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).