6-oxo-6-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hexanenitrile

C13H19NO2S — CID 171937800

IUPAC6-oxo-6-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hexanenitrile
SMILESN#CCCCCC(=O)C1CC2CCC(C1)S2=O
InChIInChI=1S/C13H19NO2S/c14-7-3-1-2-4-13(15)10-8-11-5-6-12(9-10)17(11)16/h10-12H,1-6,8-9H2
InChIKeyMQPYDOQGZZNZSK-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.33
Rot. Bonds5

About 6-oxo-6-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hexanenitrile

6-oxo-6-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hexanenitrile (PubChem CID 171937800) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 6-oxo-6-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hexanenitrile.

Molecular Properties

Compound Name6-oxo-6-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hexanenitrile
PubChem CID171937800
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name6-oxo-6-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hexanenitrile
SMILESN#CCCCCC(=O)C1CC2CCC(C1)S2=O
InChIInChI=1S/C13H19NO2S/c14-7-3-1-2-4-13(15)10-8-11-5-6-12(9-10)17(11)16/h10-12H,1-6,8-9H2
InChIKeyMQPYDOQGZZNZSK-UHFFFAOYSA-N
XLogP2.33
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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'}

Analyze 6-oxo-6-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hexanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hexanenitrile?
The IUPAC name of 6-oxo-6-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hexanenitrile (CID 171937800) is 6-oxo-6-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hexanenitrile.
What is the SMILES notation for 6-oxo-6-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hexanenitrile?
The canonical SMILES for 6-oxo-6-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hexanenitrile is N#CCCCCC(=O)C1CC2CCC(C1)S2=O.
What is the InChIKey of 6-oxo-6-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hexanenitrile?
The InChIKey is MQPYDOQGZZNZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c14-7-3-1-2-4-13(15)10-8-11-5-6-12(9-10)17(11)16/h10-12H,1-6,8-9H2.
What are the key properties of 6-oxo-6-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hexanenitrile?
6-oxo-6-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hexanenitrile has a molecular weight of 253.37 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hexanenitrile is sourced from PubChem (CID 171937800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).