(2E)-2-(hydroxymethylidene)thiomorpholin-3-one

C5H7NO2S — CID 20678244

IUPAC(2E)-2-(hydroxymethylidene)thiomorpholin-3-one
SMILESO=C1NCCS/C1=C/O
InChIInChI=1S/C5H7NO2S/c7-3-4-5(8)6-1-2-9-4/h3,7H,1-2H2,(H,6,8)/b4-3+
InChIKeyNDIKPMWGCQWNOI-ONEGZZNKSA-N
MW145.18 g/mol
LogP0.25
Rot. Bonds

About (2E)-2-(hydroxymethylidene)thiomorpholin-3-one

(2E)-2-(hydroxymethylidene)thiomorpholin-3-one (PubChem CID 20678244) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is (2E)-2-(hydroxymethylidene)thiomorpholin-3-one.

Molecular Properties

Compound Name(2E)-2-(hydroxymethylidene)thiomorpholin-3-one
PubChem CID20678244
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name(2E)-2-(hydroxymethylidene)thiomorpholin-3-one
SMILESO=C1NCCS/C1=C/O
InChIInChI=1S/C5H7NO2S/c7-3-4-5(8)6-1-2-9-4/h3,7H,1-2H2,(H,6,8)/b4-3+
InChIKeyNDIKPMWGCQWNOI-ONEGZZNKSA-N
XLogP0.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-(hydroxymethylidene)thiomorpholin-3-one 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 (2E)-2-(hydroxymethylidene)thiomorpholin-3-one?
The IUPAC name of (2E)-2-(hydroxymethylidene)thiomorpholin-3-one (CID 20678244) is (2E)-2-(hydroxymethylidene)thiomorpholin-3-one.
What is the SMILES notation for (2E)-2-(hydroxymethylidene)thiomorpholin-3-one?
The canonical SMILES for (2E)-2-(hydroxymethylidene)thiomorpholin-3-one is O=C1NCCS/C1=C/O.
What is the InChIKey of (2E)-2-(hydroxymethylidene)thiomorpholin-3-one?
The InChIKey is NDIKPMWGCQWNOI-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H7NO2S/c7-3-4-5(8)6-1-2-9-4/h3,7H,1-2H2,(H,6,8)/b4-3+.
What are the key properties of (2E)-2-(hydroxymethylidene)thiomorpholin-3-one?
(2E)-2-(hydroxymethylidene)thiomorpholin-3-one has a molecular weight of 145.18 g/mol, XLogP of 0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(hydroxymethylidene)thiomorpholin-3-one is sourced from PubChem (CID 20678244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).