2-[(2-methylpropan-2-yl)oxy]-1-(4-sulfanylpiperidin-1-yl)ethanone

C11H21NO2S — CID 155051710

IUPAC2-[(2-methylpropan-2-yl)oxy]-1-(4-sulfanylpiperidin-1-yl)ethanone
SMILESCC(C)(C)OCC(=O)N1CCC(S)CC1
InChIInChI=1S/C11H21NO2S/c1-11(2,3)14-8-10(13)12-6-4-9(15)5-7-12/h9,15H,4-8H2,1-3H3
InChIKeyDCWMUHFKDISQLP-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.72
Rot. Bonds2

About 2-[(2-methylpropan-2-yl)oxy]-1-(4-sulfanylpiperidin-1-yl)ethanone

2-[(2-methylpropan-2-yl)oxy]-1-(4-sulfanylpiperidin-1-yl)ethanone (PubChem CID 155051710) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-1-(4-sulfanylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-1-(4-sulfanylpiperidin-1-yl)ethanone
PubChem CID155051710
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-1-(4-sulfanylpiperidin-1-yl)ethanone
SMILESCC(C)(C)OCC(=O)N1CCC(S)CC1
InChIInChI=1S/C11H21NO2S/c1-11(2,3)14-8-10(13)12-6-4-9(15)5-7-12/h9,15H,4-8H2,1-3H3
InChIKeyDCWMUHFKDISQLP-UHFFFAOYSA-N
XLogP1.72
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-1-(4-sulfanylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-1-(4-sulfanylpiperidin-1-yl)ethanone (CID 155051710) is 2-[(2-methylpropan-2-yl)oxy]-1-(4-sulfanylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-1-(4-sulfanylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-1-(4-sulfanylpiperidin-1-yl)ethanone is CC(C)(C)OCC(=O)N1CCC(S)CC1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-1-(4-sulfanylpiperidin-1-yl)ethanone?
The InChIKey is DCWMUHFKDISQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-11(2,3)14-8-10(13)12-6-4-9(15)5-7-12/h9,15H,4-8H2,1-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-1-(4-sulfanylpiperidin-1-yl)ethanone?
2-[(2-methylpropan-2-yl)oxy]-1-(4-sulfanylpiperidin-1-yl)ethanone has a molecular weight of 231.36 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-1-(4-sulfanylpiperidin-1-yl)ethanone is sourced from PubChem (CID 155051710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).