1,2,3,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridin-4-one

C8H13NOS — CID 83914557

IUPAC1,2,3,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridin-4-one
SMILESO=C1CCNC2CSCCC12
InChIInChI=1S/C8H13NOS/c10-8-1-3-9-7-5-11-4-2-6(7)8/h6-7,9H,1-5H2
InChIKeyAYTCLHCJTQMARJ-UHFFFAOYSA-N
MW171.26 g/mol
LogP0.67
Rot. Bonds

About 1,2,3,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridin-4-one

1,2,3,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridin-4-one (PubChem CID 83914557) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is 1,2,3,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridin-4-one.

Molecular Properties

Compound Name1,2,3,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridin-4-one
PubChem CID83914557
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name1,2,3,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridin-4-one
SMILESO=C1CCNC2CSCCC12
InChIInChI=1S/C8H13NOS/c10-8-1-3-9-7-5-11-4-2-6(7)8/h6-7,9H,1-5H2
InChIKeyAYTCLHCJTQMARJ-UHFFFAOYSA-N
XLogP0.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,2,3,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridin-4-one 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 1,2,3,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridin-4-one?
The IUPAC name of 1,2,3,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridin-4-one (CID 83914557) is 1,2,3,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridin-4-one.
What is the SMILES notation for 1,2,3,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridin-4-one?
The canonical SMILES for 1,2,3,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridin-4-one is O=C1CCNC2CSCCC12.
What is the InChIKey of 1,2,3,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridin-4-one?
The InChIKey is AYTCLHCJTQMARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c10-8-1-3-9-7-5-11-4-2-6(7)8/h6-7,9H,1-5H2.
What are the key properties of 1,2,3,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridin-4-one?
1,2,3,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridin-4-one has a molecular weight of 171.26 g/mol, XLogP of 0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridin-4-one is sourced from PubChem (CID 83914557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).