5-[2-(1,3-dioxan-2-yl)ethyl]-2-thia-5-azabicyclo[2.2.1]heptane

C11H19NO2S — CID 131026668

IUPAC5-[2-(1,3-dioxan-2-yl)ethyl]-2-thia-5-azabicyclo[2.2.1]heptane
SMILESC1COC(CCN2CC3CC2CS3)OC1
InChIInChI=1S/C11H19NO2S/c1-4-13-11(14-5-1)2-3-12-7-10-6-9(12)8-15-10/h9-11H,1-8H2
InChIKeyQUUVEOLSALPSJJ-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.33
Rot. Bonds3

About 5-[2-(1,3-dioxan-2-yl)ethyl]-2-thia-5-azabicyclo[2.2.1]heptane

5-[2-(1,3-dioxan-2-yl)ethyl]-2-thia-5-azabicyclo[2.2.1]heptane (PubChem CID 131026668) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 5-[2-(1,3-dioxan-2-yl)ethyl]-2-thia-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[2-(1,3-dioxan-2-yl)ethyl]-2-thia-5-azabicyclo[2.2.1]heptane
PubChem CID131026668
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name5-[2-(1,3-dioxan-2-yl)ethyl]-2-thia-5-azabicyclo[2.2.1]heptane
SMILESC1COC(CCN2CC3CC2CS3)OC1
InChIInChI=1S/C11H19NO2S/c1-4-13-11(14-5-1)2-3-12-7-10-6-9(12)8-15-10/h9-11H,1-8H2
InChIKeyQUUVEOLSALPSJJ-UHFFFAOYSA-N
XLogP1.33
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylpyrrolidine
CID 115685959
4-[2-(1,3-dioxan-2-yl)ethyl]-2,6-dimethylthiomorpholine
CID 66472120
1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpyrrolidine
CID 79189022
2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3-dioxane
CID 91071611
3-(1,3-dioxan-2-yl)propane-1,1-diol
CID 144545120
1-[2-(1,3-dioxan-2-yl)ethyl]-2-ethylpiperidine
CID 66472905
4-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 66475128
(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid
CID 126601340
2-[2-(1,3-dithian-2-yl)ethyl]-1,3-dioxane
CID 11806600
5-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)furan-2-carbaldehyde
CID 130646195
2-(1,3-dioxan-2-yl)ethanethiol
CID 6326934
4-[2-(1,3-dioxan-2-yl)ethyl]-2-ethyl-1-methylpiperazine
CID 66474133

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxan-2-yl)ethyl]-2-thia-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-[2-(1,3-dioxan-2-yl)ethyl]-2-thia-5-azabicyclo[2.2.1]heptane (CID 131026668) is 5-[2-(1,3-dioxan-2-yl)ethyl]-2-thia-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[2-(1,3-dioxan-2-yl)ethyl]-2-thia-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-[2-(1,3-dioxan-2-yl)ethyl]-2-thia-5-azabicyclo[2.2.1]heptane is C1COC(CCN2CC3CC2CS3)OC1.
What is the InChIKey of 5-[2-(1,3-dioxan-2-yl)ethyl]-2-thia-5-azabicyclo[2.2.1]heptane?
The InChIKey is QUUVEOLSALPSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-4-13-11(14-5-1)2-3-12-7-10-6-9(12)8-15-10/h9-11H,1-8H2.
What are the key properties of 5-[2-(1,3-dioxan-2-yl)ethyl]-2-thia-5-azabicyclo[2.2.1]heptane?
5-[2-(1,3-dioxan-2-yl)ethyl]-2-thia-5-azabicyclo[2.2.1]heptane has a molecular weight of 229.34 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dioxan-2-yl)ethyl]-2-thia-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 131026668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).