2-(3,5-dimethylmorpholin-4-yl)-2-oxoethanethial

C8H13NO2S — CID 134556458

IUPAC2-(3,5-dimethylmorpholin-4-yl)-2-oxoethanethial
SMILESCC1COCC(C)N1C(=O)C=S
InChIInChI=1S/C8H13NO2S/c1-6-3-11-4-7(2)9(6)8(10)5-12/h5-7H,3-4H2,1-2H3
InChIKeyLGFYNPKBBQUEFK-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.62
Rot. Bonds1

About 2-(3,5-dimethylmorpholin-4-yl)-2-oxoethanethial

2-(3,5-dimethylmorpholin-4-yl)-2-oxoethanethial (PubChem CID 134556458) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 2-(3,5-dimethylmorpholin-4-yl)-2-oxoethanethial.

Molecular Properties

Compound Name2-(3,5-dimethylmorpholin-4-yl)-2-oxoethanethial
PubChem CID134556458
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name2-(3,5-dimethylmorpholin-4-yl)-2-oxoethanethial
SMILESCC1COCC(C)N1C(=O)C=S
InChIInChI=1S/C8H13NO2S/c1-6-3-11-4-7(2)9(6)8(10)5-12/h5-7H,3-4H2,1-2H3
InChIKeyLGFYNPKBBQUEFK-UHFFFAOYSA-N
XLogP0.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.62
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-(3,5-dimethylmorpholin-4-yl)-2-oxoethanethial?
The IUPAC name of 2-(3,5-dimethylmorpholin-4-yl)-2-oxoethanethial (CID 134556458) is 2-(3,5-dimethylmorpholin-4-yl)-2-oxoethanethial.
What is the SMILES notation for 2-(3,5-dimethylmorpholin-4-yl)-2-oxoethanethial?
The canonical SMILES for 2-(3,5-dimethylmorpholin-4-yl)-2-oxoethanethial is CC1COCC(C)N1C(=O)C=S.
What is the InChIKey of 2-(3,5-dimethylmorpholin-4-yl)-2-oxoethanethial?
The InChIKey is LGFYNPKBBQUEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-6-3-11-4-7(2)9(6)8(10)5-12/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-(3,5-dimethylmorpholin-4-yl)-2-oxoethanethial?
2-(3,5-dimethylmorpholin-4-yl)-2-oxoethanethial has a molecular weight of 187.26 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylmorpholin-4-yl)-2-oxoethanethial is sourced from PubChem (CID 134556458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).