4-propylthiomorpholine-2,3-dione

C7H11NO2S — CID 19039486

IUPAC4-propylthiomorpholine-2,3-dione
SMILESCCCN1CCSC(=O)C1=O
InChIInChI=1S/C7H11NO2S/c1-2-3-8-4-5-11-7(10)6(8)9/h2-5H2,1H3
InChIKeyJVYRMYCAAQVNTQ-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.50
Rot. Bonds2

About 4-propylthiomorpholine-2,3-dione

4-propylthiomorpholine-2,3-dione (PubChem CID 19039486) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 4-propylthiomorpholine-2,3-dione.

Molecular Properties

Compound Name4-propylthiomorpholine-2,3-dione
PubChem CID19039486
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name4-propylthiomorpholine-2,3-dione
SMILESCCCN1CCSC(=O)C1=O
InChIInChI=1S/C7H11NO2S/c1-2-3-8-4-5-11-7(10)6(8)9/h2-5H2,1H3
InChIKeyJVYRMYCAAQVNTQ-UHFFFAOYSA-N
XLogP0.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-propylthiomorpholine-2,3-dione?
The IUPAC name of 4-propylthiomorpholine-2,3-dione (CID 19039486) is 4-propylthiomorpholine-2,3-dione.
What is the SMILES notation for 4-propylthiomorpholine-2,3-dione?
The canonical SMILES for 4-propylthiomorpholine-2,3-dione is CCCN1CCSC(=O)C1=O.
What is the InChIKey of 4-propylthiomorpholine-2,3-dione?
The InChIKey is JVYRMYCAAQVNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-2-3-8-4-5-11-7(10)6(8)9/h2-5H2,1H3.
What are the key properties of 4-propylthiomorpholine-2,3-dione?
4-propylthiomorpholine-2,3-dione has a molecular weight of 173.24 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylthiomorpholine-2,3-dione is sourced from PubChem (CID 19039486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).