[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone

C12H21NO3S — CID 114778295

IUPAC[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone
SMILESCC1(C)CN(C(=O)C2CCCS2)CC(CO)O1
InChIInChI=1S/C12H21NO3S/c1-12(2)8-13(6-9(7-14)16-12)11(15)10-4-3-5-17-10/h9-10,14H,3-8H2,1-2H3
InChIKeyXSTLMEWMCDBCIN-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.88
Rot. Bonds2

About [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone

[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone (PubChem CID 114778295) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone
PubChem CID114778295
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone
SMILESCC1(C)CN(C(=O)C2CCCS2)CC(CO)O1
InChIInChI=1S/C12H21NO3S/c1-12(2)8-13(6-9(7-14)16-12)11(15)10-4-3-5-17-10/h9-10,14H,3-8H2,1-2H3
InChIKeyXSTLMEWMCDBCIN-UHFFFAOYSA-N
XLogP0.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone
CID 114781440
(3-aminocyclohexyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114776790
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(6-methylpiperidin-2-yl)methanone
CID 114777052
2-(1-aminocyclohexyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 114776775
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(3-methyloxolan-2-yl)methanone
CID 114778389
(2-amino-3-methylcyclohexyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114780403
3-[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]piperidine-1-carboxamide
CID 114778938
1-[(6R)-6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 166408409
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(oxan-2-yl)ethanone
CID 114778309
[1-(aminomethyl)cyclopentyl]-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114776550
(2R)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 104969896
6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbothioamide
CID 114776562

Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone?
The IUPAC name of [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone (CID 114778295) is [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone.
What is the SMILES notation for [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone?
The canonical SMILES for [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone is CC1(C)CN(C(=O)C2CCCS2)CC(CO)O1.
What is the InChIKey of [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone?
The InChIKey is XSTLMEWMCDBCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-12(2)8-13(6-9(7-14)16-12)11(15)10-4-3-5-17-10/h9-10,14H,3-8H2,1-2H3.
What are the key properties of [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone?
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone has a molecular weight of 259.37 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone is sourced from PubChem (CID 114778295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).