3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one

C11H19NO2S — CID 103058177

IUPAC3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one
SMILESCC1CN(CC2COCCC2=O)CCS1
InChIInChI=1S/C11H19NO2S/c1-9-6-12(3-5-15-9)7-10-8-14-4-2-11(10)13/h9-10H,2-8H2,1H3
InChIKeyJSGGRLQXRXRBQC-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.03
Rot. Bonds2

About 3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one

3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one (PubChem CID 103058177) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one.

Molecular Properties

Compound Name3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one
PubChem CID103058177
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one
SMILESCC1CN(CC2COCCC2=O)CCS1
InChIInChI=1S/C11H19NO2S/c1-9-6-12(3-5-15-9)7-10-8-14-4-2-11(10)13/h9-10H,2-8H2,1H3
InChIKeyJSGGRLQXRXRBQC-UHFFFAOYSA-N
XLogP1.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one?
The IUPAC name of 3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one (CID 103058177) is 3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one.
What is the SMILES notation for 3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one?
The canonical SMILES for 3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one is CC1CN(CC2COCCC2=O)CCS1.
What is the InChIKey of 3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one?
The InChIKey is JSGGRLQXRXRBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-9-6-12(3-5-15-9)7-10-8-14-4-2-11(10)13/h9-10H,2-8H2,1H3.
What are the key properties of 3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one?
3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one has a molecular weight of 229.34 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one is sourced from PubChem (CID 103058177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).