(1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide

C5H9NO2S — CID 55299066

IUPAC(1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide
SMILESO=S1(=O)C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C5H9NO2S/c7-9(8)3-4-1-5(9)2-6-4/h4-6H,1-3H2/t4-,5-/m0/s1
InChIKeyREPYGHXGZNDHNU-WHFBIAKZSA-N
MW147.20 g/mol
LogP-0.85
Rot. Bonds

About (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide

(1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide (PubChem CID 55299066) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide.

Molecular Properties

Compound Name(1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide
PubChem CID55299066
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name(1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide
SMILESO=S1(=O)C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C5H9NO2S/c7-9(8)3-4-1-5(9)2-6-4/h4-6H,1-3H2/t4-,5-/m0/s1
InChIKeyREPYGHXGZNDHNU-WHFBIAKZSA-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 (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
The IUPAC name of (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide (CID 55299066) is (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide.
What is the SMILES notation for (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
The canonical SMILES for (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide is O=S1(=O)C[C@@H]2C[C@H]1CN2.
What is the InChIKey of (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
The InChIKey is REPYGHXGZNDHNU-WHFBIAKZSA-N. The full InChI is InChI=1S/C5H9NO2S/c7-9(8)3-4-1-5(9)2-6-4/h4-6H,1-3H2/t4-,5-/m0/s1.
What are the key properties of (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
(1S,4S)-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 (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide is sourced from PubChem (CID 55299066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).