2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(4-methylsulfanylphenyl)ethanone

C16H23NO3S — CID 114777499

IUPAC2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)CN2CC(CO)OC(C)(C)C2)cc1
InChIInChI=1S/C16H23NO3S/c1-16(2)11-17(8-13(10-18)20-16)9-15(19)12-4-6-14(21-3)7-5-12/h4-7,13,18H,8-11H2,1-3H3
InChIKeyXWHWHIDODGSSEN-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.06
Rot. Bonds5

About 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(4-methylsulfanylphenyl)ethanone

2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(4-methylsulfanylphenyl)ethanone (PubChem CID 114777499) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(4-methylsulfanylphenyl)ethanone
PubChem CID114777499
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)CN2CC(CO)OC(C)(C)C2)cc1
InChIInChI=1S/C16H23NO3S/c1-16(2)11-17(8-13(10-18)20-16)9-15(19)12-4-6-14(21-3)7-5-12/h4-7,13,18H,8-11H2,1-3H3
InChIKeyXWHWHIDODGSSEN-UHFFFAOYSA-N
XLogP2.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 114777497
1-(2,5-difluorophenyl)-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 114777430
4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid
CID 114777324
2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(5-methylthiophen-2-yl)ethanone
CID 114777465
1-(5-chlorothiophen-2-yl)-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 114777443
2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]acetamide
CID 114779554
3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid
CID 114777343
2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62974882
2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62206768
2-(4-ethylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 43227541
2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-morpholin-4-ylethanone
CID 114779666
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(4-hydroxyphenyl)methanone
CID 114777165

Frequently Asked Questions

What is the IUPAC name of 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(4-methylsulfanylphenyl)ethanone (CID 114777499) is 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(4-methylsulfanylphenyl)ethanone is CSc1ccc(C(=O)CN2CC(CO)OC(C)(C)C2)cc1.
What is the InChIKey of 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(4-methylsulfanylphenyl)ethanone?
The InChIKey is XWHWHIDODGSSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(2)11-17(8-13(10-18)20-16)9-15(19)12-4-6-14(21-3)7-5-12/h4-7,13,18H,8-11H2,1-3H3.
What are the key properties of 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(4-methylsulfanylphenyl)ethanone?
2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(4-methylsulfanylphenyl)ethanone has a molecular weight of 309.43 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 114777499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).