2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide

C5H9NO2S — CID 20581438

IUPAC2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide
SMILESO=S1(=O)CC2CC1CN2
InChIInChI=1S/C5H9NO2S/c7-9(8)3-4-1-5(9)2-6-4/h4-6H,1-3H2
InChIKeyREPYGHXGZNDHNU-UHFFFAOYSA-N
MW147.20 g/mol
LogP-0.85
Rot. Bonds

About 2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide

2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide (PubChem CID 20581438) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is 2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide.

Molecular Properties

Compound Name2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide
PubChem CID20581438
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide
SMILESO=S1(=O)CC2CC1CN2
InChIInChI=1S/C5H9NO2S/c7-9(8)3-4-1-5(9)2-6-4/h4-6H,1-3H2
InChIKeyREPYGHXGZNDHNU-UHFFFAOYSA-N
XLogP-0.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
The IUPAC name of 2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide (CID 20581438) is 2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide.
What is the SMILES notation for 2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
The canonical SMILES for 2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide is O=S1(=O)CC2CC1CN2.
What is the InChIKey of 2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
The InChIKey is REPYGHXGZNDHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c7-9(8)3-4-1-5(9)2-6-4/h4-6H,1-3H2.
What are the key properties of 2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide has a molecular weight of 147.20 g/mol, XLogP of -0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide is sourced from PubChem (CID 20581438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).