1-azabicyclo[2.2.2]octane-4-thiol

C7H13NS — CID 11127925

IUPAC1-azabicyclo[2.2.2]octane-4-thiol
SMILESSC12CCN(CC1)CC2
InChIInChI=1S/C7H13NS/c9-7-1-4-8(5-2-7)6-3-7/h9H,1-6H2
InChIKeyVHDUIHKDZOLMBK-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.15
Rot. Bonds

About 1-azabicyclo[2.2.2]octane-4-thiol

1-azabicyclo[2.2.2]octane-4-thiol (PubChem CID 11127925) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane-4-thiol.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane-4-thiol
PubChem CID11127925
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name1-azabicyclo[2.2.2]octane-4-thiol
SMILESSC12CCN(CC1)CC2
InChIInChI=1S/C7H13NS/c9-7-1-4-8(5-2-7)6-3-7/h9H,1-6H2
InChIKeyVHDUIHKDZOLMBK-UHFFFAOYSA-N
XLogP1.15
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-azabicyclo[2.2.2]octane-4-thiol?
The IUPAC name of 1-azabicyclo[2.2.2]octane-4-thiol (CID 11127925) is 1-azabicyclo[2.2.2]octane-4-thiol.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane-4-thiol?
The canonical SMILES for 1-azabicyclo[2.2.2]octane-4-thiol is SC12CCN(CC1)CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octane-4-thiol?
The InChIKey is VHDUIHKDZOLMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c9-7-1-4-8(5-2-7)6-3-7/h9H,1-6H2.
What are the key properties of 1-azabicyclo[2.2.2]octane-4-thiol?
1-azabicyclo[2.2.2]octane-4-thiol has a molecular weight of 143.25 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane-4-thiol is sourced from PubChem (CID 11127925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).