3-oxothiomorpholine-4-carbaldehyde

C5H7NO2S — CID 173104772

IUPAC3-oxothiomorpholine-4-carbaldehyde
SMILESO=CN1CCSCC1=O
InChIInChI=1S/C5H7NO2S/c7-4-6-1-2-9-3-5(6)8/h4H,1-3H2
InChIKeyFSEYOTFHTDCABE-UHFFFAOYSA-N
MW145.18 g/mol
LogP-0.28
Rot. Bonds1

About 3-oxothiomorpholine-4-carbaldehyde

3-oxothiomorpholine-4-carbaldehyde (PubChem CID 173104772) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is 3-oxothiomorpholine-4-carbaldehyde.

Molecular Properties

Compound Name3-oxothiomorpholine-4-carbaldehyde
PubChem CID173104772
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name3-oxothiomorpholine-4-carbaldehyde
SMILESO=CN1CCSCC1=O
InChIInChI=1S/C5H7NO2S/c7-4-6-1-2-9-3-5(6)8/h4H,1-3H2
InChIKeyFSEYOTFHTDCABE-UHFFFAOYSA-N
XLogP-0.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxothiomorpholine-4-carbaldehyde?
The IUPAC name of 3-oxothiomorpholine-4-carbaldehyde (CID 173104772) is 3-oxothiomorpholine-4-carbaldehyde.
What is the SMILES notation for 3-oxothiomorpholine-4-carbaldehyde?
The canonical SMILES for 3-oxothiomorpholine-4-carbaldehyde is O=CN1CCSCC1=O.
What is the InChIKey of 3-oxothiomorpholine-4-carbaldehyde?
The InChIKey is FSEYOTFHTDCABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c7-4-6-1-2-9-3-5(6)8/h4H,1-3H2.
What are the key properties of 3-oxothiomorpholine-4-carbaldehyde?
3-oxothiomorpholine-4-carbaldehyde has a molecular weight of 145.18 g/mol, XLogP of -0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxothiomorpholine-4-carbaldehyde is sourced from PubChem (CID 173104772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).