2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile

C20H20N2S — CID 141010683

IUPAC2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile
SMILESN#Cc1ccccc1CCCSCCCc1ccccc1C#N
InChIInChI=1S/C20H20N2S/c21-15-19-9-3-1-7-17(19)11-5-13-23-14-6-12-18-8-2-4-10-20(18)16-22/h1-4,7-10H,5-6,11-14H2
InChIKeyDZSSVJPFEVSRHY-UHFFFAOYSA-N
MW320.46 g/mol
LogP4.73
Rot. Bonds8

About 2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile

2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile (PubChem CID 141010683) has the molecular formula C20H20N2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile
PubChem CID141010683
Molecular FormulaC20H20N2S
Molecular Weight320.46 g/mol
Exact Mass320.13
IUPAC Name2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile
SMILESN#Cc1ccccc1CCCSCCCc1ccccc1C#N
InChIInChI=1S/C20H20N2S/c21-15-19-9-3-1-7-17(19)11-5-13-23-14-6-12-18-8-2-4-10-20(18)16-22/h1-4,7-10H,5-6,11-14H2
InChIKeyDZSSVJPFEVSRHY-UHFFFAOYSA-N
XLogP4.73
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 54.73
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 2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile?
The IUPAC name of 2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile (CID 141010683) is 2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile.
What is the SMILES notation for 2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile?
The canonical SMILES for 2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile is N#Cc1ccccc1CCCSCCCc1ccccc1C#N.
What is the InChIKey of 2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile?
The InChIKey is DZSSVJPFEVSRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2S/c21-15-19-9-3-1-7-17(19)11-5-13-23-14-6-12-18-8-2-4-10-20(18)16-22/h1-4,7-10H,5-6,11-14H2.
What are the key properties of 2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile?
2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile has a molecular weight of 320.46 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile is sourced from PubChem (CID 141010683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).