(8aS)-3,5,6,7,8,8a-hexahydrothiopyrano[3,2-c]pyridin-2-one

C8H11NOS — CID 163779360

IUPAC(8aS)-3,5,6,7,8,8a-hexahydrothiopyrano[3,2-c]pyridin-2-one
SMILESO=C1CC=C2CNCC[C@@H]2S1
InChIInChI=1S/C8H11NOS/c10-8-2-1-6-5-9-4-3-7(6)11-8/h1,7,9H,2-5H2/t7-/m0/s1
InChIKeyMNHQVUWICKWZGD-ZETCQYMHSA-N
MW169.25 g/mol
LogP0.94
Rot. Bonds

About (8aS)-3,5,6,7,8,8a-hexahydrothiopyrano[3,2-c]pyridin-2-one

(8aS)-3,5,6,7,8,8a-hexahydrothiopyrano[3,2-c]pyridin-2-one (PubChem CID 163779360) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is (8aS)-3,5,6,7,8,8a-hexahydrothiopyrano[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name(8aS)-3,5,6,7,8,8a-hexahydrothiopyrano[3,2-c]pyridin-2-one
PubChem CID163779360
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name(8aS)-3,5,6,7,8,8a-hexahydrothiopyrano[3,2-c]pyridin-2-one
SMILESO=C1CC=C2CNCC[C@@H]2S1
InChIInChI=1S/C8H11NOS/c10-8-2-1-6-5-9-4-3-7(6)11-8/h1,7,9H,2-5H2/t7-/m0/s1
InChIKeyMNHQVUWICKWZGD-ZETCQYMHSA-N
XLogP0.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8aS)-3,5,6,7,8,8a-hexahydrothiopyrano[3,2-c]pyridin-2-one?
The IUPAC name of (8aS)-3,5,6,7,8,8a-hexahydrothiopyrano[3,2-c]pyridin-2-one (CID 163779360) is (8aS)-3,5,6,7,8,8a-hexahydrothiopyrano[3,2-c]pyridin-2-one.
What is the SMILES notation for (8aS)-3,5,6,7,8,8a-hexahydrothiopyrano[3,2-c]pyridin-2-one?
The canonical SMILES for (8aS)-3,5,6,7,8,8a-hexahydrothiopyrano[3,2-c]pyridin-2-one is O=C1CC=C2CNCC[C@@H]2S1.
What is the InChIKey of (8aS)-3,5,6,7,8,8a-hexahydrothiopyrano[3,2-c]pyridin-2-one?
The InChIKey is MNHQVUWICKWZGD-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11NOS/c10-8-2-1-6-5-9-4-3-7(6)11-8/h1,7,9H,2-5H2/t7-/m0/s1.
What are the key properties of (8aS)-3,5,6,7,8,8a-hexahydrothiopyrano[3,2-c]pyridin-2-one?
(8aS)-3,5,6,7,8,8a-hexahydrothiopyrano[3,2-c]pyridin-2-one has a molecular weight of 169.25 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-3,5,6,7,8,8a-hexahydrothiopyrano[3,2-c]pyridin-2-one is sourced from PubChem (CID 163779360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).