1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C18H20N2O3S — CID 94975517

IUPAC1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESC[C@@H]1CN(C(=O)CSc2cccc[n+]2[O-])C[C@@H](c2ccccc2)O1
InChIInChI=1S/C18H20N2O3S/c1-14-11-19(12-16(23-14)15-7-3-2-4-8-15)17(21)13-24-18-9-5-6-10-20(18)22/h2-10,14,16H,11-13H2,1H3/t14-,16+/m1/s1
InChIKeyBZLYDVYJIBHNHF-ZBFHGGJFSA-N
MW344.44 g/mol
LogP2.40
Rot. Bonds4

About 1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 94975517) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID94975517
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESC[C@@H]1CN(C(=O)CSc2cccc[n+]2[O-])C[C@@H](c2ccccc2)O1
InChIInChI=1S/C18H20N2O3S/c1-14-11-19(12-16(23-14)15-7-3-2-4-8-15)17(21)13-24-18-9-5-6-10-20(18)22/h2-10,14,16H,11-13H2,1H3/t14-,16+/m1/s1
InChIKeyBZLYDVYJIBHNHF-ZBFHGGJFSA-N
XLogP2.40
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.40
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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Related Compounds

1-(2-methyl-6-phenylmorpholin-4-yl)-2-phenoxyethanone
CID 47914743
1-[(2S,6R)-2-methyl-6-phenylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95583708
(2-methyl-6-phenylmorpholin-4-yl)-phenylmethanone
CID 47914795
N-[2-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-oxoethyl]benzamide
CID 94782920
2-(2-aminophenyl)sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43248979
1-[2-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-oxoethyl]pyrrolidin-2-one
CID 95145336
1-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]-2-(1-morpholin-4-ylcyclopentyl)ethanone
CID 95772472
2-(2-methoxyethylamino)-1-(2-methyl-6-phenylmorpholin-4-yl)ethanone;hydrochloride
CID 119751382
5,5-dimethyl-1-[2-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 95772464
2-benzylsulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 889317
2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 889316
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridin-2-ylsulfanylethanone
CID 25337251

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 94975517) is 1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is C[C@@H]1CN(C(=O)CSc2cccc[n+]2[O-])C[C@@H](c2ccccc2)O1.
What is the InChIKey of 1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is BZLYDVYJIBHNHF-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-14-11-19(12-16(23-14)15-7-3-2-4-8-15)17(21)13-24-18-9-5-6-10-20(18)22/h2-10,14,16H,11-13H2,1H3/t14-,16+/m1/s1.
What are the key properties of 1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 344.44 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 94975517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).