9-methyl-3-(1-sulfanylpiperidin-4-yl)-3-azaspiro[5.5]undecane

C16H30N2S — CID 166981334

IUPAC9-methyl-3-(1-sulfanylpiperidin-4-yl)-3-azaspiro[5.5]undecane
SMILESCC1CCC2(CC1)CCN(C1CCN(S)CC1)CC2
InChIInChI=1S/C16H30N2S/c1-14-2-6-16(7-3-14)8-12-17(13-9-16)15-4-10-18(19)11-5-15/h14-15,19H,2-13H2,1H3
InChIKeyUBFAKKZKOORUSN-UHFFFAOYSA-N
MW282.50 g/mol
LogP3.59
Rot. Bonds1

About 9-methyl-3-(1-sulfanylpiperidin-4-yl)-3-azaspiro[5.5]undecane

9-methyl-3-(1-sulfanylpiperidin-4-yl)-3-azaspiro[5.5]undecane (PubChem CID 166981334) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is 9-methyl-3-(1-sulfanylpiperidin-4-yl)-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-methyl-3-(1-sulfanylpiperidin-4-yl)-3-azaspiro[5.5]undecane
PubChem CID166981334
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC Name9-methyl-3-(1-sulfanylpiperidin-4-yl)-3-azaspiro[5.5]undecane
SMILESCC1CCC2(CC1)CCN(C1CCN(S)CC1)CC2
InChIInChI=1S/C16H30N2S/c1-14-2-6-16(7-3-14)8-12-17(13-9-16)15-4-10-18(19)11-5-15/h14-15,19H,2-13H2,1H3
InChIKeyUBFAKKZKOORUSN-UHFFFAOYSA-N
XLogP3.59
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 53.59
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 9-methyl-3-(1-sulfanylpiperidin-4-yl)-3-azaspiro[5.5]undecane?
The IUPAC name of 9-methyl-3-(1-sulfanylpiperidin-4-yl)-3-azaspiro[5.5]undecane (CID 166981334) is 9-methyl-3-(1-sulfanylpiperidin-4-yl)-3-azaspiro[5.5]undecane.
What is the SMILES notation for 9-methyl-3-(1-sulfanylpiperidin-4-yl)-3-azaspiro[5.5]undecane?
The canonical SMILES for 9-methyl-3-(1-sulfanylpiperidin-4-yl)-3-azaspiro[5.5]undecane is CC1CCC2(CC1)CCN(C1CCN(S)CC1)CC2.
What is the InChIKey of 9-methyl-3-(1-sulfanylpiperidin-4-yl)-3-azaspiro[5.5]undecane?
The InChIKey is UBFAKKZKOORUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2S/c1-14-2-6-16(7-3-14)8-12-17(13-9-16)15-4-10-18(19)11-5-15/h14-15,19H,2-13H2,1H3.
What are the key properties of 9-methyl-3-(1-sulfanylpiperidin-4-yl)-3-azaspiro[5.5]undecane?
9-methyl-3-(1-sulfanylpiperidin-4-yl)-3-azaspiro[5.5]undecane has a molecular weight of 282.50 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-(1-sulfanylpiperidin-4-yl)-3-azaspiro[5.5]undecane is sourced from PubChem (CID 166981334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).