1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methylphenyl)sulfanylethanone

C16H23NO3S — CID 114778930

IUPAC1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)N1CC(CO)OC(C)(C)C1
InChIInChI=1S/C16H23NO3S/c1-12-6-4-5-7-14(12)21-10-15(19)17-8-13(9-18)20-16(2,3)11-17/h4-7,13,18H,8-11H2,1-3H3
InChIKeyOHFWMZQLPFSLAO-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.09
Rot. Bonds4

About 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methylphenyl)sulfanylethanone

1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methylphenyl)sulfanylethanone (PubChem CID 114778930) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methylphenyl)sulfanylethanone
PubChem CID114778930
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)N1CC(CO)OC(C)(C)C1
InChIInChI=1S/C16H23NO3S/c1-12-6-4-5-7-14(12)21-10-15(19)17-8-13(9-18)20-16(2,3)11-17/h4-7,13,18H,8-11H2,1-3H3
InChIKeyOHFWMZQLPFSLAO-UHFFFAOYSA-N
XLogP2.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-phenylethanone
CID 104969794
1-(3-hydroxyazetidin-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 63106968
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(2-sulfanylphenyl)methanone
CID 107036511
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-methoxy-2-phenylethanone
CID 114778645
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methoxyphenyl)ethanone
CID 114778686
2-[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzoic acid
CID 114776496
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(2-phenylcyclopropyl)methanone
CID 114778312
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114778305
2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 114778963
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-pyridin-4-ylpropan-1-one
CID 114779032
(3aS,7aS)-2-[2-(2-methylphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627519
1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119560859

Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methylphenyl)sulfanylethanone (CID 114778930) is 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methylphenyl)sulfanylethanone is Cc1ccccc1SCC(=O)N1CC(CO)OC(C)(C)C1.
What is the InChIKey of 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methylphenyl)sulfanylethanone?
The InChIKey is OHFWMZQLPFSLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12-6-4-5-7-14(12)21-10-15(19)17-8-13(9-18)20-16(2,3)11-17/h4-7,13,18H,8-11H2,1-3H3.
What are the key properties of 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methylphenyl)sulfanylethanone?
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methylphenyl)sulfanylethanone has a molecular weight of 309.43 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methylphenyl)sulfanylethanone is sourced from PubChem (CID 114778930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).