2-azabicyclo[2.1.1]hexane-5-thiol

C5H9NS — CID 123927307

IUPAC2-azabicyclo[2.1.1]hexane-5-thiol
SMILESSC1C2CNC1C2
InChIInChI=1S/C5H9NS/c7-5-3-1-4(5)6-2-3/h3-7H,1-2H2
InChIKeyPHWLSEJWVBDULW-UHFFFAOYSA-N
MW115.20 g/mol
LogP0.28
Rot. Bonds

About 2-azabicyclo[2.1.1]hexane-5-thiol

2-azabicyclo[2.1.1]hexane-5-thiol (PubChem CID 123927307) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is 2-azabicyclo[2.1.1]hexane-5-thiol.

Molecular Properties

Compound Name2-azabicyclo[2.1.1]hexane-5-thiol
PubChem CID123927307
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name2-azabicyclo[2.1.1]hexane-5-thiol
SMILESSC1C2CNC1C2
InChIInChI=1S/C5H9NS/c7-5-3-1-4(5)6-2-3/h3-7H,1-2H2
InChIKeyPHWLSEJWVBDULW-UHFFFAOYSA-N
XLogP0.28
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 50.28
H-Bond Donors ≤ 52
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 2-azabicyclo[2.1.1]hexane-5-thiol?
The IUPAC name of 2-azabicyclo[2.1.1]hexane-5-thiol (CID 123927307) is 2-azabicyclo[2.1.1]hexane-5-thiol.
What is the SMILES notation for 2-azabicyclo[2.1.1]hexane-5-thiol?
The canonical SMILES for 2-azabicyclo[2.1.1]hexane-5-thiol is SC1C2CNC1C2.
What is the InChIKey of 2-azabicyclo[2.1.1]hexane-5-thiol?
The InChIKey is PHWLSEJWVBDULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c7-5-3-1-4(5)6-2-3/h3-7H,1-2H2.
What are the key properties of 2-azabicyclo[2.1.1]hexane-5-thiol?
2-azabicyclo[2.1.1]hexane-5-thiol has a molecular weight of 115.20 g/mol, XLogP of 0.28, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.1.1]hexane-5-thiol is sourced from PubChem (CID 123927307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).