2,3,4a,5,6,8,9,9a-octahydro-1H-thiepino[4,5-b]pyridin-4-one

C9H15NOS — CID 83915233

IUPAC2,3,4a,5,6,8,9,9a-octahydro-1H-thiepino[4,5-b]pyridin-4-one
SMILESO=C1CCNC2CCSCCC12
InChIInChI=1S/C9H15NOS/c11-9-1-4-10-8-3-6-12-5-2-7(8)9/h7-8,10H,1-6H2
InChIKeyAKUCBSODLGJJAC-UHFFFAOYSA-N
MW185.29 g/mol
LogP1.06
Rot. Bonds

About 2,3,4a,5,6,8,9,9a-octahydro-1H-thiepino[4,5-b]pyridin-4-one

2,3,4a,5,6,8,9,9a-octahydro-1H-thiepino[4,5-b]pyridin-4-one (PubChem CID 83915233) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 2,3,4a,5,6,8,9,9a-octahydro-1H-thiepino[4,5-b]pyridin-4-one.

Molecular Properties

Compound Name2,3,4a,5,6,8,9,9a-octahydro-1H-thiepino[4,5-b]pyridin-4-one
PubChem CID83915233
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name2,3,4a,5,6,8,9,9a-octahydro-1H-thiepino[4,5-b]pyridin-4-one
SMILESO=C1CCNC2CCSCCC12
InChIInChI=1S/C9H15NOS/c11-9-1-4-10-8-3-6-12-5-2-7(8)9/h7-8,10H,1-6H2
InChIKeyAKUCBSODLGJJAC-UHFFFAOYSA-N
XLogP1.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,8,9,9a-octahydro-1H-thiepino[4,5-b]pyridin-4-one?
The IUPAC name of 2,3,4a,5,6,8,9,9a-octahydro-1H-thiepino[4,5-b]pyridin-4-one (CID 83915233) is 2,3,4a,5,6,8,9,9a-octahydro-1H-thiepino[4,5-b]pyridin-4-one.
What is the SMILES notation for 2,3,4a,5,6,8,9,9a-octahydro-1H-thiepino[4,5-b]pyridin-4-one?
The canonical SMILES for 2,3,4a,5,6,8,9,9a-octahydro-1H-thiepino[4,5-b]pyridin-4-one is O=C1CCNC2CCSCCC12.
What is the InChIKey of 2,3,4a,5,6,8,9,9a-octahydro-1H-thiepino[4,5-b]pyridin-4-one?
The InChIKey is AKUCBSODLGJJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c11-9-1-4-10-8-3-6-12-5-2-7(8)9/h7-8,10H,1-6H2.
What are the key properties of 2,3,4a,5,6,8,9,9a-octahydro-1H-thiepino[4,5-b]pyridin-4-one?
2,3,4a,5,6,8,9,9a-octahydro-1H-thiepino[4,5-b]pyridin-4-one has a molecular weight of 185.29 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,8,9,9a-octahydro-1H-thiepino[4,5-b]pyridin-4-one is sourced from PubChem (CID 83915233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).