2-sulfanylmorpholine-4-carbaldehyde

C5H9NO2S — CID 173336856

IUPAC2-sulfanylmorpholine-4-carbaldehyde
SMILESO=CN1CCOC(S)C1
InChIInChI=1S/C5H9NO2S/c7-4-6-1-2-8-5(9)3-6/h4-5,9H,1-3H2
InChIKeyKSTDKRUCANTDCX-UHFFFAOYSA-N
MW147.20 g/mol
LogP-0.27
Rot. Bonds1

About 2-sulfanylmorpholine-4-carbaldehyde

2-sulfanylmorpholine-4-carbaldehyde (PubChem CID 173336856) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is 2-sulfanylmorpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-sulfanylmorpholine-4-carbaldehyde
PubChem CID173336856
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name2-sulfanylmorpholine-4-carbaldehyde
SMILESO=CN1CCOC(S)C1
InChIInChI=1S/C5H9NO2S/c7-4-6-1-2-8-5(9)3-6/h4-5,9H,1-3H2
InChIKeyKSTDKRUCANTDCX-UHFFFAOYSA-N
XLogP-0.27
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylmorpholine-4-carbaldehyde?
The IUPAC name of 2-sulfanylmorpholine-4-carbaldehyde (CID 173336856) is 2-sulfanylmorpholine-4-carbaldehyde.
What is the SMILES notation for 2-sulfanylmorpholine-4-carbaldehyde?
The canonical SMILES for 2-sulfanylmorpholine-4-carbaldehyde is O=CN1CCOC(S)C1.
What is the InChIKey of 2-sulfanylmorpholine-4-carbaldehyde?
The InChIKey is KSTDKRUCANTDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c7-4-6-1-2-8-5(9)3-6/h4-5,9H,1-3H2.
What are the key properties of 2-sulfanylmorpholine-4-carbaldehyde?
2-sulfanylmorpholine-4-carbaldehyde has a molecular weight of 147.20 g/mol, XLogP of -0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylmorpholine-4-carbaldehyde is sourced from PubChem (CID 173336856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).