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

C9H15NOS — CID 14154745

IUPACS-(1-azabicyclo[2.2.2]octan-3-yl) ethanethioate
SMILESCC(=O)SC1CN2CCC1CC2
InChIInChI=1S/C9H15NOS/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3
InChIKeyJQNGIRMHQOIGPN-UHFFFAOYSA-N
MW185.29 g/mol
LogP1.36
Rot. Bonds1

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

S-(1-azabicyclo[2.2.2]octan-3-yl) ethanethioate (PubChem CID 14154745) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is S-(1-azabicyclo[2.2.2]octan-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(1-azabicyclo[2.2.2]octan-3-yl) ethanethioate
PubChem CID14154745
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC NameS-(1-azabicyclo[2.2.2]octan-3-yl) ethanethioate
SMILESCC(=O)SC1CN2CCC1CC2
InChIInChI=1S/C9H15NOS/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3
InChIKeyJQNGIRMHQOIGPN-UHFFFAOYSA-N
XLogP1.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-azabicyclo[2.2.2]octan-3-yl) ethanethioate?
The IUPAC name of S-(1-azabicyclo[2.2.2]octan-3-yl) ethanethioate (CID 14154745) is S-(1-azabicyclo[2.2.2]octan-3-yl) ethanethioate.
What is the SMILES notation for S-(1-azabicyclo[2.2.2]octan-3-yl) ethanethioate?
The canonical SMILES for S-(1-azabicyclo[2.2.2]octan-3-yl) ethanethioate is CC(=O)SC1CN2CCC1CC2.
What is the InChIKey of S-(1-azabicyclo[2.2.2]octan-3-yl) ethanethioate?
The InChIKey is JQNGIRMHQOIGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3.
What are the key properties of S-(1-azabicyclo[2.2.2]octan-3-yl) ethanethioate?
S-(1-azabicyclo[2.2.2]octan-3-yl) ethanethioate has a molecular weight of 185.29 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-azabicyclo[2.2.2]octan-3-yl) ethanethioate is sourced from PubChem (CID 14154745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).