2-[(2-methylpropan-2-yl)oxy]-1-[4-(2-methyl-1-sulfanylpropan-2-yl)piperidin-1-yl]ethanone

C15H29NO2S — CID 135224647

IUPAC2-[(2-methylpropan-2-yl)oxy]-1-[4-(2-methyl-1-sulfanylpropan-2-yl)piperidin-1-yl]ethanone
SMILESCC(C)(C)OCC(=O)N1CCC(C(C)(C)CS)CC1
InChIInChI=1S/C15H29NO2S/c1-14(2,3)18-10-13(17)16-8-6-12(7-9-16)15(4,5)11-19/h12,19H,6-11H2,1-5H3
InChIKeyBLVHICOWNKCHAG-UHFFFAOYSA-N
MW287.47 g/mol
LogP3.00
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxy]-1-[4-(2-methyl-1-sulfanylpropan-2-yl)piperidin-1-yl]ethanone

2-[(2-methylpropan-2-yl)oxy]-1-[4-(2-methyl-1-sulfanylpropan-2-yl)piperidin-1-yl]ethanone (PubChem CID 135224647) has the molecular formula C15H29NO2S and a molecular weight of 287.47 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-1-[4-(2-methyl-1-sulfanylpropan-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-1-[4-(2-methyl-1-sulfanylpropan-2-yl)piperidin-1-yl]ethanone
PubChem CID135224647
Molecular FormulaC15H29NO2S
Molecular Weight287.47 g/mol
Exact Mass287.19
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-1-[4-(2-methyl-1-sulfanylpropan-2-yl)piperidin-1-yl]ethanone
SMILESCC(C)(C)OCC(=O)N1CCC(C(C)(C)CS)CC1
InChIInChI=1S/C15H29NO2S/c1-14(2,3)18-10-13(17)16-8-6-12(7-9-16)15(4,5)11-19/h12,19H,6-11H2,1-5H3
InChIKeyBLVHICOWNKCHAG-UHFFFAOYSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 53.00
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-(2-methyl-1-sulfanylpropan-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-1-[4-(2-methyl-1-sulfanylpropan-2-yl)piperidin-1-yl]ethanone (CID 135224647) is 2-[(2-methylpropan-2-yl)oxy]-1-[4-(2-methyl-1-sulfanylpropan-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-1-[4-(2-methyl-1-sulfanylpropan-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-1-[4-(2-methyl-1-sulfanylpropan-2-yl)piperidin-1-yl]ethanone is CC(C)(C)OCC(=O)N1CCC(C(C)(C)CS)CC1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-1-[4-(2-methyl-1-sulfanylpropan-2-yl)piperidin-1-yl]ethanone?
The InChIKey is BLVHICOWNKCHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2S/c1-14(2,3)18-10-13(17)16-8-6-12(7-9-16)15(4,5)11-19/h12,19H,6-11H2,1-5H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-1-[4-(2-methyl-1-sulfanylpropan-2-yl)piperidin-1-yl]ethanone?
2-[(2-methylpropan-2-yl)oxy]-1-[4-(2-methyl-1-sulfanylpropan-2-yl)piperidin-1-yl]ethanone has a molecular weight of 287.47 g/mol, XLogP of 3.00, 4 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-(2-methyl-1-sulfanylpropan-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 135224647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).