2-thia-5-azabicyclo[2.2.1]heptane

C5H9NS — CID 16638389

IUPAC2-thia-5-azabicyclo[2.2.1]heptane
SMILESC1SC2CNC1C2
InChIInChI=1S/C5H9NS/c1-4-3-7-5(1)2-6-4/h4-6H,1-3H2
InChIKeyLTQBUWVDIKUNHJ-UHFFFAOYSA-N
MW115.20 g/mol
LogP0.46
Rot. Bonds

About 2-thia-5-azabicyclo[2.2.1]heptane

2-thia-5-azabicyclo[2.2.1]heptane (PubChem CID 16638389) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is 2-thia-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-thia-5-azabicyclo[2.2.1]heptane
PubChem CID16638389
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name2-thia-5-azabicyclo[2.2.1]heptane
SMILESC1SC2CNC1C2
InChIInChI=1S/C5H9NS/c1-4-3-7-5(1)2-6-4/h4-6H,1-3H2
InChIKeyLTQBUWVDIKUNHJ-UHFFFAOYSA-N
XLogP0.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-thia-5-azabicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-thia-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-thia-5-azabicyclo[2.2.1]heptane (CID 16638389) is 2-thia-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-thia-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-thia-5-azabicyclo[2.2.1]heptane is C1SC2CNC1C2.
What is the InChIKey of 2-thia-5-azabicyclo[2.2.1]heptane?
The InChIKey is LTQBUWVDIKUNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c1-4-3-7-5(1)2-6-4/h4-6H,1-3H2.
What are the key properties of 2-thia-5-azabicyclo[2.2.1]heptane?
2-thia-5-azabicyclo[2.2.1]heptane has a molecular weight of 115.20 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thia-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 16638389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).