1-(3-ethylsulfanylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one

C13H24N2OS — CID 113474138

IUPAC1-(3-ethylsulfanylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESCCSCCCN1C(=O)CCC2CNCCC21
InChIInChI=1S/C13H24N2OS/c1-2-17-9-3-8-15-12-6-7-14-10-11(12)4-5-13(15)16/h11-12,14H,2-10H2,1H3
InChIKeyCMGFFDKVFKWLGP-UHFFFAOYSA-N
MW256.41 g/mol
LogP1.73
Rot. Bonds5

About 1-(3-ethylsulfanylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one

1-(3-ethylsulfanylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one (PubChem CID 113474138) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 1-(3-ethylsulfanylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name1-(3-ethylsulfanylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one
PubChem CID113474138
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name1-(3-ethylsulfanylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESCCSCCCN1C(=O)CCC2CNCCC21
InChIInChI=1S/C13H24N2OS/c1-2-17-9-3-8-15-12-6-7-14-10-11(12)4-5-13(15)16/h11-12,14H,2-10H2,1H3
InChIKeyCMGFFDKVFKWLGP-UHFFFAOYSA-N
XLogP1.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The IUPAC name of 1-(3-ethylsulfanylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one (CID 113474138) is 1-(3-ethylsulfanylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one.
What is the SMILES notation for 1-(3-ethylsulfanylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The canonical SMILES for 1-(3-ethylsulfanylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one is CCSCCCN1C(=O)CCC2CNCCC21.
What is the InChIKey of 1-(3-ethylsulfanylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The InChIKey is CMGFFDKVFKWLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-2-17-9-3-8-15-12-6-7-14-10-11(12)4-5-13(15)16/h11-12,14H,2-10H2,1H3.
What are the key properties of 1-(3-ethylsulfanylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one?
1-(3-ethylsulfanylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one has a molecular weight of 256.41 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one is sourced from PubChem (CID 113474138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).