6-oxo-6-(9-thiabicyclo[3.3.1]nonan-3-yl)hexanenitrile

C14H21NOS — CID 171937808

IUPAC6-oxo-6-(9-thiabicyclo[3.3.1]nonan-3-yl)hexanenitrile
SMILESN#CCCCCC(=O)C1CC2CCCC(C1)S2
InChIInChI=1S/C14H21NOS/c15-8-3-1-2-7-14(16)11-9-12-5-4-6-13(10-11)17-12/h11-13H,1-7,9-10H2
InChIKeyJITSBWJDRCWCLK-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.70
Rot. Bonds5

About 6-oxo-6-(9-thiabicyclo[3.3.1]nonan-3-yl)hexanenitrile

6-oxo-6-(9-thiabicyclo[3.3.1]nonan-3-yl)hexanenitrile (PubChem CID 171937808) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 6-oxo-6-(9-thiabicyclo[3.3.1]nonan-3-yl)hexanenitrile.

Molecular Properties

Compound Name6-oxo-6-(9-thiabicyclo[3.3.1]nonan-3-yl)hexanenitrile
PubChem CID171937808
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name6-oxo-6-(9-thiabicyclo[3.3.1]nonan-3-yl)hexanenitrile
SMILESN#CCCCCC(=O)C1CC2CCCC(C1)S2
InChIInChI=1S/C14H21NOS/c15-8-3-1-2-7-14(16)11-9-12-5-4-6-13(10-11)17-12/h11-13H,1-7,9-10H2
InChIKeyJITSBWJDRCWCLK-UHFFFAOYSA-N
XLogP3.70
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.70
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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Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-(9-thiabicyclo[3.3.1]nonan-3-yl)hexanenitrile?
The IUPAC name of 6-oxo-6-(9-thiabicyclo[3.3.1]nonan-3-yl)hexanenitrile (CID 171937808) is 6-oxo-6-(9-thiabicyclo[3.3.1]nonan-3-yl)hexanenitrile.
What is the SMILES notation for 6-oxo-6-(9-thiabicyclo[3.3.1]nonan-3-yl)hexanenitrile?
The canonical SMILES for 6-oxo-6-(9-thiabicyclo[3.3.1]nonan-3-yl)hexanenitrile is N#CCCCCC(=O)C1CC2CCCC(C1)S2.
What is the InChIKey of 6-oxo-6-(9-thiabicyclo[3.3.1]nonan-3-yl)hexanenitrile?
The InChIKey is JITSBWJDRCWCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c15-8-3-1-2-7-14(16)11-9-12-5-4-6-13(10-11)17-12/h11-13H,1-7,9-10H2.
What are the key properties of 6-oxo-6-(9-thiabicyclo[3.3.1]nonan-3-yl)hexanenitrile?
6-oxo-6-(9-thiabicyclo[3.3.1]nonan-3-yl)hexanenitrile has a molecular weight of 251.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-(9-thiabicyclo[3.3.1]nonan-3-yl)hexanenitrile is sourced from PubChem (CID 171937808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).