1,7,8,8a,9,12,12a,12b-octahydro-[1,4]thiazino[3,4-a][2]benzazepin-6-one

C13H17NOS — CID 67755017

IUPAC1,7,8,8a,9,12,12a,12b-octahydro-[1,4]thiazino[3,4-a][2]benzazepin-6-one
SMILESO=C1CCC2CC=CCC2C2CSC=CN12
InChIInChI=1S/C13H17NOS/c15-13-6-5-10-3-1-2-4-11(10)12-9-16-8-7-14(12)13/h1-2,7-8,10-12H,3-6,9H2
InChIKeyZBIRMDYPVKHDCO-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.78
Rot. Bonds

About 1,7,8,8a,9,12,12a,12b-octahydro-[1,4]thiazino[3,4-a][2]benzazepin-6-one

1,7,8,8a,9,12,12a,12b-octahydro-[1,4]thiazino[3,4-a][2]benzazepin-6-one (PubChem CID 67755017) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 1,7,8,8a,9,12,12a,12b-octahydro-[1,4]thiazino[3,4-a][2]benzazepin-6-one.

Molecular Properties

Compound Name1,7,8,8a,9,12,12a,12b-octahydro-[1,4]thiazino[3,4-a][2]benzazepin-6-one
PubChem CID67755017
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name1,7,8,8a,9,12,12a,12b-octahydro-[1,4]thiazino[3,4-a][2]benzazepin-6-one
SMILESO=C1CCC2CC=CCC2C2CSC=CN12
InChIInChI=1S/C13H17NOS/c15-13-6-5-10-3-1-2-4-11(10)12-9-16-8-7-14(12)13/h1-2,7-8,10-12H,3-6,9H2
InChIKeyZBIRMDYPVKHDCO-UHFFFAOYSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,7,8,8a,9,12,12a,12b-octahydro-[1,4]thiazino[3,4-a][2]benzazepin-6-one?
The IUPAC name of 1,7,8,8a,9,12,12a,12b-octahydro-[1,4]thiazino[3,4-a][2]benzazepin-6-one (CID 67755017) is 1,7,8,8a,9,12,12a,12b-octahydro-[1,4]thiazino[3,4-a][2]benzazepin-6-one.
What is the SMILES notation for 1,7,8,8a,9,12,12a,12b-octahydro-[1,4]thiazino[3,4-a][2]benzazepin-6-one?
The canonical SMILES for 1,7,8,8a,9,12,12a,12b-octahydro-[1,4]thiazino[3,4-a][2]benzazepin-6-one is O=C1CCC2CC=CCC2C2CSC=CN12.
What is the InChIKey of 1,7,8,8a,9,12,12a,12b-octahydro-[1,4]thiazino[3,4-a][2]benzazepin-6-one?
The InChIKey is ZBIRMDYPVKHDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c15-13-6-5-10-3-1-2-4-11(10)12-9-16-8-7-14(12)13/h1-2,7-8,10-12H,3-6,9H2.
What are the key properties of 1,7,8,8a,9,12,12a,12b-octahydro-[1,4]thiazino[3,4-a][2]benzazepin-6-one?
1,7,8,8a,9,12,12a,12b-octahydro-[1,4]thiazino[3,4-a][2]benzazepin-6-one has a molecular weight of 235.35 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,8,8a,9,12,12a,12b-octahydro-[1,4]thiazino[3,4-a][2]benzazepin-6-one is sourced from PubChem (CID 67755017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).