3-sulfanyl-1-azabicyclo[2.2.2]octan-3-ol

C7H13NOS — CID 22083403

IUPAC3-sulfanyl-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(S)CN2CCC1CC2
InChIInChI=1S/C7H13NOS/c9-7(10)5-8-3-1-6(7)2-4-8/h6,9-10H,1-5H2
InChIKeyBYRHSMWOFJVDKY-UHFFFAOYSA-N
MW159.25 g/mol
LogP0.33
Rot. Bonds

About 3-sulfanyl-1-azabicyclo[2.2.2]octan-3-ol

3-sulfanyl-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 22083403) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 3-sulfanyl-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-sulfanyl-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID22083403
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name3-sulfanyl-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(S)CN2CCC1CC2
InChIInChI=1S/C7H13NOS/c9-7(10)5-8-3-1-6(7)2-4-8/h6,9-10H,1-5H2
InChIKeyBYRHSMWOFJVDKY-UHFFFAOYSA-N
XLogP0.33
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-sulfanyl-1-azabicyclo[2.2.2]octan-3-ol (CID 22083403) is 3-sulfanyl-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-sulfanyl-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-sulfanyl-1-azabicyclo[2.2.2]octan-3-ol is OC1(S)CN2CCC1CC2.
What is the InChIKey of 3-sulfanyl-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is BYRHSMWOFJVDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c9-7(10)5-8-3-1-6(7)2-4-8/h6,9-10H,1-5H2.
What are the key properties of 3-sulfanyl-1-azabicyclo[2.2.2]octan-3-ol?
3-sulfanyl-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 159.25 g/mol, XLogP of 0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 22083403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).