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

C7H11NO4S — CID 104570936

IUPAC4-(2,3-dihydroxypropyl)thiomorpholine-3,5-dione
SMILESO=C1CSCC(=O)N1CC(O)CO
InChIInChI=1S/C7H11NO4S/c9-2-5(10)1-8-6(11)3-13-4-7(8)12/h5,9-10H,1-4H2
InChIKeyKWWQEHKYZMBUED-UHFFFAOYSA-N
MW205.23 g/mol
LogP-1.56
Rot. Bonds3

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

4-(2,3-dihydroxypropyl)thiomorpholine-3,5-dione (PubChem CID 104570936) has the molecular formula C7H11NO4S and a molecular weight of 205.23 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropyl)thiomorpholine-3,5-dione.

Molecular Properties

Compound Name4-(2,3-dihydroxypropyl)thiomorpholine-3,5-dione
PubChem CID104570936
Molecular FormulaC7H11NO4S
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name4-(2,3-dihydroxypropyl)thiomorpholine-3,5-dione
SMILESO=C1CSCC(=O)N1CC(O)CO
InChIInChI=1S/C7H11NO4S/c9-2-5(10)1-8-6(11)3-13-4-7(8)12/h5,9-10H,1-4H2
InChIKeyKWWQEHKYZMBUED-UHFFFAOYSA-N
XLogP-1.56
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-1.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2,3-dihydroxypropyl)thiomorpholine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropyl)thiomorpholine-3,5-dione?
The IUPAC name of 4-(2,3-dihydroxypropyl)thiomorpholine-3,5-dione (CID 104570936) is 4-(2,3-dihydroxypropyl)thiomorpholine-3,5-dione.
What is the SMILES notation for 4-(2,3-dihydroxypropyl)thiomorpholine-3,5-dione?
The canonical SMILES for 4-(2,3-dihydroxypropyl)thiomorpholine-3,5-dione is O=C1CSCC(=O)N1CC(O)CO.
What is the InChIKey of 4-(2,3-dihydroxypropyl)thiomorpholine-3,5-dione?
The InChIKey is KWWQEHKYZMBUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4S/c9-2-5(10)1-8-6(11)3-13-4-7(8)12/h5,9-10H,1-4H2.
What are the key properties of 4-(2,3-dihydroxypropyl)thiomorpholine-3,5-dione?
4-(2,3-dihydroxypropyl)thiomorpholine-3,5-dione has a molecular weight of 205.23 g/mol, XLogP of -1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropyl)thiomorpholine-3,5-dione is sourced from PubChem (CID 104570936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).