(3aR)-3,3a,4,5,6,7-hexahydrooxathiazolo[3,4-a]pyridine 1-oxide

C6H11NO2S — CID 23255916

IUPAC(3aR)-3,3a,4,5,6,7-hexahydrooxathiazolo[3,4-a]pyridine 1-oxide
SMILESO=S1OC[C@H]2CCCCN21
InChIInChI=1S/C6H11NO2S/c8-10-7-4-2-1-3-6(7)5-9-10/h6H,1-5H2/t6-,10?/m1/s1
InChIKeyAPJVVFJRKCXJCM-ZMMDDIOLSA-N
MW161.23 g/mol
LogP0.45
Rot. Bonds

About (3aR)-3,3a,4,5,6,7-hexahydrooxathiazolo[3,4-a]pyridine 1-oxide

(3aR)-3,3a,4,5,6,7-hexahydrooxathiazolo[3,4-a]pyridine 1-oxide (PubChem CID 23255916) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is (3aR)-3,3a,4,5,6,7-hexahydrooxathiazolo[3,4-a]pyridine 1-oxide.

Molecular Properties

Compound Name(3aR)-3,3a,4,5,6,7-hexahydrooxathiazolo[3,4-a]pyridine 1-oxide
PubChem CID23255916
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name(3aR)-3,3a,4,5,6,7-hexahydrooxathiazolo[3,4-a]pyridine 1-oxide
SMILESO=S1OC[C@H]2CCCCN21
InChIInChI=1S/C6H11NO2S/c8-10-7-4-2-1-3-6(7)5-9-10/h6H,1-5H2/t6-,10?/m1/s1
InChIKeyAPJVVFJRKCXJCM-ZMMDDIOLSA-N
XLogP0.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR)-3,3a,4,5,6,7-hexahydrooxathiazolo[3,4-a]pyridine 1-oxide?
The IUPAC name of (3aR)-3,3a,4,5,6,7-hexahydrooxathiazolo[3,4-a]pyridine 1-oxide (CID 23255916) is (3aR)-3,3a,4,5,6,7-hexahydrooxathiazolo[3,4-a]pyridine 1-oxide.
What is the SMILES notation for (3aR)-3,3a,4,5,6,7-hexahydrooxathiazolo[3,4-a]pyridine 1-oxide?
The canonical SMILES for (3aR)-3,3a,4,5,6,7-hexahydrooxathiazolo[3,4-a]pyridine 1-oxide is O=S1OC[C@H]2CCCCN21.
What is the InChIKey of (3aR)-3,3a,4,5,6,7-hexahydrooxathiazolo[3,4-a]pyridine 1-oxide?
The InChIKey is APJVVFJRKCXJCM-ZMMDDIOLSA-N. The full InChI is InChI=1S/C6H11NO2S/c8-10-7-4-2-1-3-6(7)5-9-10/h6H,1-5H2/t6-,10?/m1/s1.
What are the key properties of (3aR)-3,3a,4,5,6,7-hexahydrooxathiazolo[3,4-a]pyridine 1-oxide?
(3aR)-3,3a,4,5,6,7-hexahydrooxathiazolo[3,4-a]pyridine 1-oxide has a molecular weight of 161.23 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3,3a,4,5,6,7-hexahydrooxathiazolo[3,4-a]pyridine 1-oxide is sourced from PubChem (CID 23255916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).