1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyethylsulfanyl)ethanone

C12H21NO3S — CID 63764318

IUPAC1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyethylsulfanyl)ethanone
SMILESCOCCSCC(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C12H21NO3S/c1-16-4-5-17-8-12(15)13-9-2-3-10(13)7-11(14)6-9/h9-11,14H,2-8H2,1H3
InChIKeyQHIQUYWSHLBMEN-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.88
Rot. Bonds5

About 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyethylsulfanyl)ethanone

1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyethylsulfanyl)ethanone (PubChem CID 63764318) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyethylsulfanyl)ethanone
PubChem CID63764318
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyethylsulfanyl)ethanone
SMILESCOCCSCC(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C12H21NO3S/c1-16-4-5-17-8-12(15)13-9-2-3-10(13)7-11(14)6-9/h9-11,14H,2-8H2,1H3
InChIKeyQHIQUYWSHLBMEN-UHFFFAOYSA-N
XLogP0.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyethylsulfanyl)ethanone?
The IUPAC name of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyethylsulfanyl)ethanone (CID 63764318) is 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyethylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyethylsulfanyl)ethanone?
The canonical SMILES for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyethylsulfanyl)ethanone is COCCSCC(=O)N1C2CCC1CC(O)C2.
What is the InChIKey of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyethylsulfanyl)ethanone?
The InChIKey is QHIQUYWSHLBMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-16-4-5-17-8-12(15)13-9-2-3-10(13)7-11(14)6-9/h9-11,14H,2-8H2,1H3.
What are the key properties of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyethylsulfanyl)ethanone?
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyethylsulfanyl)ethanone has a molecular weight of 259.37 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyethylsulfanyl)ethanone is sourced from PubChem (CID 63764318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).