4-(2-acetylphenyl)thiomorpholine-3,5-dione

C12H11NO3S — CID 2732591

IUPAC4-(2-acetylphenyl)thiomorpholine-3,5-dione
SMILESCC(=O)c1ccccc1N1C(=O)CSCC1=O
InChIInChI=1S/C12H11NO3S/c1-8(14)9-4-2-3-5-10(9)13-11(15)6-17-7-12(13)16/h2-5H,6-7H2,1H3
InChIKeyDETXPBJUMKNYDY-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.50
Rot. Bonds2

About 4-(2-acetylphenyl)thiomorpholine-3,5-dione

4-(2-acetylphenyl)thiomorpholine-3,5-dione (PubChem CID 2732591) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-(2-acetylphenyl)thiomorpholine-3,5-dione.

Molecular Properties

Compound Name4-(2-acetylphenyl)thiomorpholine-3,5-dione
PubChem CID2732591
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name4-(2-acetylphenyl)thiomorpholine-3,5-dione
SMILESCC(=O)c1ccccc1N1C(=O)CSCC1=O
InChIInChI=1S/C12H11NO3S/c1-8(14)9-4-2-3-5-10(9)13-11(15)6-17-7-12(13)16/h2-5H,6-7H2,1H3
InChIKeyDETXPBJUMKNYDY-UHFFFAOYSA-N
XLogP1.50
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-acetylphenyl)thiomorpholine-3,5-dione?
The IUPAC name of 4-(2-acetylphenyl)thiomorpholine-3,5-dione (CID 2732591) is 4-(2-acetylphenyl)thiomorpholine-3,5-dione.
What is the SMILES notation for 4-(2-acetylphenyl)thiomorpholine-3,5-dione?
The canonical SMILES for 4-(2-acetylphenyl)thiomorpholine-3,5-dione is CC(=O)c1ccccc1N1C(=O)CSCC1=O.
What is the InChIKey of 4-(2-acetylphenyl)thiomorpholine-3,5-dione?
The InChIKey is DETXPBJUMKNYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-8(14)9-4-2-3-5-10(9)13-11(15)6-17-7-12(13)16/h2-5H,6-7H2,1H3.
What are the key properties of 4-(2-acetylphenyl)thiomorpholine-3,5-dione?
4-(2-acetylphenyl)thiomorpholine-3,5-dione has a molecular weight of 249.29 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetylphenyl)thiomorpholine-3,5-dione is sourced from PubChem (CID 2732591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).