5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile

C13H19NO2S — CID 171938440

IUPAC5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile
SMILESN#CCCCC(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C13H19NO2S/c14-7-2-1-6-13(15)10-8-11-4-3-5-12(9-10)17(11)16/h10-12H,1-6,8-9H2
InChIKeyGAAUBOQQACZLOP-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.33
Rot. Bonds4

About 5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile

5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile (PubChem CID 171938440) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile.

Molecular Properties

Compound Name5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile
PubChem CID171938440
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile
SMILESN#CCCCC(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C13H19NO2S/c14-7-2-1-6-13(15)10-8-11-4-3-5-12(9-10)17(11)16/h10-12H,1-6,8-9H2
InChIKeyGAAUBOQQACZLOP-UHFFFAOYSA-N
XLogP2.33
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Fluoro-1-(9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)hexan-1-one
CID 171938030
5-Fluoro-1-(9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)pentan-1-one
CID 171938710
2-(1,1-Dioxothiane-2-carbonyl)butanenitrile
CID 104519588
2-(1,1-Dioxothiane-2-carbonyl)-3-methylbutanenitrile
CID 104519592
2-(1,1-Dioxothiane-2-carbonyl)-4-methylpentanenitrile
CID 104519597
2-(1,1-Dioxothiane-2-carbonyl)pentanenitrile
CID 104519616
Cyclohexyl-(9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171937713
2-Cyclopentyl-1-(9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171937737
6-Oxo-6-(8-oxo-8lambda4-thiabicyclo[3.2.1]octan-3-yl)hexanenitrile
CID 171937800
6-Oxo-6-(9-thiabicyclo[3.3.1]nonan-3-yl)hexanenitrile
CID 171937808
6-Oxo-6-(9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)hexanenitrile
CID 171937809
6-(9,9-Dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)-6-oxohexanenitrile
CID 171937810

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile?
The IUPAC name of 5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile (CID 171938440) is 5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile.
What is the SMILES notation for 5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile?
The canonical SMILES for 5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile is N#CCCCC(=O)C1CC2CCCC(C1)S2=O.
What is the InChIKey of 5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile?
The InChIKey is GAAUBOQQACZLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c14-7-2-1-6-13(15)10-8-11-4-3-5-12(9-10)17(11)16/h10-12H,1-6,8-9H2.
What are the key properties of 5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile?
5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile has a molecular weight of 253.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile is sourced from PubChem (CID 171938440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).