3-methyl-1-morpholin-4-yl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one

C14H20N2O3S — CID 75362358

IUPAC3-methyl-1-morpholin-4-yl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one
SMILESCC(C)C(Sc1cccc[n+]1[O-])C(=O)N1CCOCC1
InChIInChI=1S/C14H20N2O3S/c1-11(2)13(14(17)15-7-9-19-10-8-15)20-12-5-3-4-6-16(12)18/h3-6,11,13H,7-10H2,1-2H3
InChIKeyWTMYUUNTXMSADA-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.30
Rot. Bonds4

About 3-methyl-1-morpholin-4-yl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one

3-methyl-1-morpholin-4-yl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one (PubChem CID 75362358) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-methyl-1-morpholin-4-yl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one.

Molecular Properties

Compound Name3-methyl-1-morpholin-4-yl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one
PubChem CID75362358
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-methyl-1-morpholin-4-yl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one
SMILESCC(C)C(Sc1cccc[n+]1[O-])C(=O)N1CCOCC1
InChIInChI=1S/C14H20N2O3S/c1-11(2)13(14(17)15-7-9-19-10-8-15)20-12-5-3-4-6-16(12)18/h3-6,11,13H,7-10H2,1-2H3
InChIKeyWTMYUUNTXMSADA-UHFFFAOYSA-N
XLogP1.30
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-morpholin-4-yl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one?
The IUPAC name of 3-methyl-1-morpholin-4-yl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one (CID 75362358) is 3-methyl-1-morpholin-4-yl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one.
What is the SMILES notation for 3-methyl-1-morpholin-4-yl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one?
The canonical SMILES for 3-methyl-1-morpholin-4-yl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one is CC(C)C(Sc1cccc[n+]1[O-])C(=O)N1CCOCC1.
What is the InChIKey of 3-methyl-1-morpholin-4-yl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one?
The InChIKey is WTMYUUNTXMSADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-11(2)13(14(17)15-7-9-19-10-8-15)20-12-5-3-4-6-16(12)18/h3-6,11,13H,7-10H2,1-2H3.
What are the key properties of 3-methyl-1-morpholin-4-yl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one?
3-methyl-1-morpholin-4-yl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one has a molecular weight of 296.39 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-morpholin-4-yl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one is sourced from PubChem (CID 75362358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).