2-morpholin-4-yl-2-oxoethanethial

C6H9NO2S — CID 86095947

IUPAC2-morpholin-4-yl-2-oxoethanethial
SMILESO=C(C=S)N1CCOCC1
InChIInChI=1S/C6H9NO2S/c8-6(5-10)7-1-3-9-4-2-7/h5H,1-4H2
InChIKeyZGZDHBOWJIMWSC-UHFFFAOYSA-N
MW159.21 g/mol
LogP-0.16
Rot. Bonds1

About 2-morpholin-4-yl-2-oxoethanethial

2-morpholin-4-yl-2-oxoethanethial (PubChem CID 86095947) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 2-morpholin-4-yl-2-oxoethanethial.

Molecular Properties

Compound Name2-morpholin-4-yl-2-oxoethanethial
PubChem CID86095947
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name2-morpholin-4-yl-2-oxoethanethial
SMILESO=C(C=S)N1CCOCC1
InChIInChI=1S/C6H9NO2S/c8-6(5-10)7-1-3-9-4-2-7/h5H,1-4H2
InChIKeyZGZDHBOWJIMWSC-UHFFFAOYSA-N
XLogP-0.16
TPSA29.54 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 ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-2-oxoethanethial?
The IUPAC name of 2-morpholin-4-yl-2-oxoethanethial (CID 86095947) is 2-morpholin-4-yl-2-oxoethanethial.
What is the SMILES notation for 2-morpholin-4-yl-2-oxoethanethial?
The canonical SMILES for 2-morpholin-4-yl-2-oxoethanethial is O=C(C=S)N1CCOCC1.
What is the InChIKey of 2-morpholin-4-yl-2-oxoethanethial?
The InChIKey is ZGZDHBOWJIMWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c8-6(5-10)7-1-3-9-4-2-7/h5H,1-4H2.
What are the key properties of 2-morpholin-4-yl-2-oxoethanethial?
2-morpholin-4-yl-2-oxoethanethial has a molecular weight of 159.21 g/mol, XLogP of -0.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-2-oxoethanethial is sourced from PubChem (CID 86095947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).