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

C11H18N2O2S — CID 107033206

IUPAC6-(2-sulfanylpropanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESCC(S)C(=O)N1CCC2NC(=O)CCC2C1
InChIInChI=1S/C11H18N2O2S/c1-7(16)11(15)13-5-4-9-8(6-13)2-3-10(14)12-9/h7-9,16H,2-6H2,1H3,(H,12,14)
InChIKeyACDLWKRCWONZRQ-UHFFFAOYSA-N
MW242.34 g/mol
LogP0.43
Rot. Bonds1

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

6-(2-sulfanylpropanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one (PubChem CID 107033206) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 6-(2-sulfanylpropanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name6-(2-sulfanylpropanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
PubChem CID107033206
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name6-(2-sulfanylpropanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESCC(S)C(=O)N1CCC2NC(=O)CCC2C1
InChIInChI=1S/C11H18N2O2S/c1-7(16)11(15)13-5-4-9-8(6-13)2-3-10(14)12-9/h7-9,16H,2-6H2,1H3,(H,12,14)
InChIKeyACDLWKRCWONZRQ-UHFFFAOYSA-N
XLogP0.43
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-sulfanylpropanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The IUPAC name of 6-(2-sulfanylpropanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one (CID 107033206) is 6-(2-sulfanylpropanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one.
What is the SMILES notation for 6-(2-sulfanylpropanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The canonical SMILES for 6-(2-sulfanylpropanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one is CC(S)C(=O)N1CCC2NC(=O)CCC2C1.
What is the InChIKey of 6-(2-sulfanylpropanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The InChIKey is ACDLWKRCWONZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-7(16)11(15)13-5-4-9-8(6-13)2-3-10(14)12-9/h7-9,16H,2-6H2,1H3,(H,12,14).
What are the key properties of 6-(2-sulfanylpropanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
6-(2-sulfanylpropanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one has a molecular weight of 242.34 g/mol, XLogP of 0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-sulfanylpropanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one is sourced from PubChem (CID 107033206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).