6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-oxohexanenitrile

C14H21NO3S — CID 171937810

IUPAC6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-oxohexanenitrile
SMILESN#CCCCCC(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C14H21NO3S/c15-8-3-1-2-7-14(16)11-9-12-5-4-6-13(10-11)19(12,17)18/h11-13H,1-7,9-10H2
InChIKeyUIRSZUMSXPTCFK-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.39
Rot. Bonds5

About 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-oxohexanenitrile

6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-oxohexanenitrile (PubChem CID 171937810) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-oxohexanenitrile.

Molecular Properties

Compound Name6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-oxohexanenitrile
PubChem CID171937810
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-oxohexanenitrile
SMILESN#CCCCCC(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C14H21NO3S/c15-8-3-1-2-7-14(16)11-9-12-5-4-6-13(10-11)19(12,17)18/h11-13H,1-7,9-10H2
InChIKeyUIRSZUMSXPTCFK-UHFFFAOYSA-N
XLogP2.39
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-oxohexanenitrile?
The IUPAC name of 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-oxohexanenitrile (CID 171937810) is 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-oxohexanenitrile.
What is the SMILES notation for 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-oxohexanenitrile?
The canonical SMILES for 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-oxohexanenitrile is N#CCCCCC(=O)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-oxohexanenitrile?
The InChIKey is UIRSZUMSXPTCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c15-8-3-1-2-7-14(16)11-9-12-5-4-6-13(10-11)19(12,17)18/h11-13H,1-7,9-10H2.
What are the key properties of 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-oxohexanenitrile?
6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-oxohexanenitrile has a molecular weight of 283.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-oxohexanenitrile is sourced from PubChem (CID 171937810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).