2-hydroperoxythiomorpholine-4-carbaldehyde

C5H9NO3S — CID 54381100

IUPAC2-hydroperoxythiomorpholine-4-carbaldehyde
SMILESO=CN1CCSC(OO)C1
InChIInChI=1S/C5H9NO3S/c7-4-6-1-2-10-5(3-6)9-8/h4-5,8H,1-3H2
InChIKeyKJYNURSOWFEDLK-UHFFFAOYSA-N
MW163.20 g/mol
LogP0.01
Rot. Bonds2

About 2-hydroperoxythiomorpholine-4-carbaldehyde

2-hydroperoxythiomorpholine-4-carbaldehyde (PubChem CID 54381100) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 2-hydroperoxythiomorpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-hydroperoxythiomorpholine-4-carbaldehyde
PubChem CID54381100
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name2-hydroperoxythiomorpholine-4-carbaldehyde
SMILESO=CN1CCSC(OO)C1
InChIInChI=1S/C5H9NO3S/c7-4-6-1-2-10-5(3-6)9-8/h4-5,8H,1-3H2
InChIKeyKJYNURSOWFEDLK-UHFFFAOYSA-N
XLogP0.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxythiomorpholine-4-carbaldehyde?
The IUPAC name of 2-hydroperoxythiomorpholine-4-carbaldehyde (CID 54381100) is 2-hydroperoxythiomorpholine-4-carbaldehyde.
What is the SMILES notation for 2-hydroperoxythiomorpholine-4-carbaldehyde?
The canonical SMILES for 2-hydroperoxythiomorpholine-4-carbaldehyde is O=CN1CCSC(OO)C1.
What is the InChIKey of 2-hydroperoxythiomorpholine-4-carbaldehyde?
The InChIKey is KJYNURSOWFEDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c7-4-6-1-2-10-5(3-6)9-8/h4-5,8H,1-3H2.
What are the key properties of 2-hydroperoxythiomorpholine-4-carbaldehyde?
2-hydroperoxythiomorpholine-4-carbaldehyde has a molecular weight of 163.20 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxythiomorpholine-4-carbaldehyde is sourced from PubChem (CID 54381100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).