4-propanoylthiomorpholine-2,3-dione

C7H9NO3S — CID 19039493

IUPAC4-propanoylthiomorpholine-2,3-dione
SMILESCCC(=O)N1CCSC(=O)C1=O
InChIInChI=1S/C7H9NO3S/c1-2-5(9)8-3-4-12-7(11)6(8)10/h2-4H2,1H3
InChIKeyJAFQFAUDPAQNKY-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.03
Rot. Bonds1

About 4-propanoylthiomorpholine-2,3-dione

4-propanoylthiomorpholine-2,3-dione (PubChem CID 19039493) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 4-propanoylthiomorpholine-2,3-dione.

Molecular Properties

Compound Name4-propanoylthiomorpholine-2,3-dione
PubChem CID19039493
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name4-propanoylthiomorpholine-2,3-dione
SMILESCCC(=O)N1CCSC(=O)C1=O
InChIInChI=1S/C7H9NO3S/c1-2-5(9)8-3-4-12-7(11)6(8)10/h2-4H2,1H3
InChIKeyJAFQFAUDPAQNKY-UHFFFAOYSA-N
XLogP0.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.03
H-Bond Donors ≤ 50
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-propanoylthiomorpholine-2,3-dione?
The IUPAC name of 4-propanoylthiomorpholine-2,3-dione (CID 19039493) is 4-propanoylthiomorpholine-2,3-dione.
What is the SMILES notation for 4-propanoylthiomorpholine-2,3-dione?
The canonical SMILES for 4-propanoylthiomorpholine-2,3-dione is CCC(=O)N1CCSC(=O)C1=O.
What is the InChIKey of 4-propanoylthiomorpholine-2,3-dione?
The InChIKey is JAFQFAUDPAQNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-2-5(9)8-3-4-12-7(11)6(8)10/h2-4H2,1H3.
What are the key properties of 4-propanoylthiomorpholine-2,3-dione?
4-propanoylthiomorpholine-2,3-dione has a molecular weight of 187.22 g/mol, XLogP of 0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propanoylthiomorpholine-2,3-dione is sourced from PubChem (CID 19039493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).