2-oxo-2-thiomorpholin-4-ylacetaldehyde

C6H9NO2S — CID 54220361

IUPAC2-oxo-2-thiomorpholin-4-ylacetaldehyde
SMILESO=CC(=O)N1CCSCC1
InChIInChI=1S/C6H9NO2S/c8-5-6(9)7-1-3-10-4-2-7/h5H,1-4H2
InChIKeyQVCYRNQUMUQGJW-UHFFFAOYSA-N
MW159.21 g/mol
LogP-0.24
Rot. Bonds1

About 2-oxo-2-thiomorpholin-4-ylacetaldehyde

2-oxo-2-thiomorpholin-4-ylacetaldehyde (PubChem CID 54220361) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 2-oxo-2-thiomorpholin-4-ylacetaldehyde.

Molecular Properties

Compound Name2-oxo-2-thiomorpholin-4-ylacetaldehyde
PubChem CID54220361
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name2-oxo-2-thiomorpholin-4-ylacetaldehyde
SMILESO=CC(=O)N1CCSCC1
InChIInChI=1S/C6H9NO2S/c8-5-6(9)7-1-3-10-4-2-7/h5H,1-4H2
InChIKeyQVCYRNQUMUQGJW-UHFFFAOYSA-N
XLogP-0.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-thiomorpholin-4-ylacetaldehyde?
The IUPAC name of 2-oxo-2-thiomorpholin-4-ylacetaldehyde (CID 54220361) is 2-oxo-2-thiomorpholin-4-ylacetaldehyde.
What is the SMILES notation for 2-oxo-2-thiomorpholin-4-ylacetaldehyde?
The canonical SMILES for 2-oxo-2-thiomorpholin-4-ylacetaldehyde is O=CC(=O)N1CCSCC1.
What is the InChIKey of 2-oxo-2-thiomorpholin-4-ylacetaldehyde?
The InChIKey is QVCYRNQUMUQGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c8-5-6(9)7-1-3-10-4-2-7/h5H,1-4H2.
What are the key properties of 2-oxo-2-thiomorpholin-4-ylacetaldehyde?
2-oxo-2-thiomorpholin-4-ylacetaldehyde has a molecular weight of 159.21 g/mol, XLogP of -0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-thiomorpholin-4-ylacetaldehyde is sourced from PubChem (CID 54220361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).