S-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate

C10H17NO2S — CID 97305558

IUPACS-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@@]1(O)CN2CCC1CC2
InChIInChI=1S/C10H17NO2S/c1-8(12)14-7-10(13)6-11-4-2-9(10)3-5-11/h9,13H,2-7H2,1H3/t10-/m0/s1
InChIKeyXHADZQDUODCVBM-JTQLQIEISA-N
MW215.32 g/mol
LogP0.72
Rot. Bonds2

About S-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate

S-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate (PubChem CID 97305558) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is S-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate
PubChem CID97305558
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC NameS-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@@]1(O)CN2CCC1CC2
InChIInChI=1S/C10H17NO2S/c1-8(12)14-7-10(13)6-11-4-2-9(10)3-5-11/h9,13H,2-7H2,1H3/t10-/m0/s1
InChIKeyXHADZQDUODCVBM-JTQLQIEISA-N
XLogP0.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate (CID 97305558) is S-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate is CC(=O)SC[C@@]1(O)CN2CCC1CC2.
What is the InChIKey of S-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate?
The InChIKey is XHADZQDUODCVBM-JTQLQIEISA-N. The full InChI is InChI=1S/C10H17NO2S/c1-8(12)14-7-10(13)6-11-4-2-9(10)3-5-11/h9,13H,2-7H2,1H3/t10-/m0/s1.
What are the key properties of S-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate?
S-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate has a molecular weight of 215.32 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate is sourced from PubChem (CID 97305558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).