2-(3,6-dihydro-2H-pyridin-1-yl)-6-ethylsulfanylbenzonitrile

C14H16N2S — CID 114409996

IUPAC2-(3,6-dihydro-2H-pyridin-1-yl)-6-ethylsulfanylbenzonitrile
SMILESCCSc1cccc(N2CC=CCC2)c1C#N
InChIInChI=1S/C14H16N2S/c1-2-17-14-8-6-7-13(12(14)11-15)16-9-4-3-5-10-16/h3-4,6-8H,2,5,9-10H2,1H3
InChIKeyVGFOXQAVXUCEQE-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.44
Rot. Bonds3

About 2-(3,6-dihydro-2H-pyridin-1-yl)-6-ethylsulfanylbenzonitrile

2-(3,6-dihydro-2H-pyridin-1-yl)-6-ethylsulfanylbenzonitrile (PubChem CID 114409996) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyridin-1-yl)-6-ethylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyridin-1-yl)-6-ethylsulfanylbenzonitrile
PubChem CID114409996
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name2-(3,6-dihydro-2H-pyridin-1-yl)-6-ethylsulfanylbenzonitrile
SMILESCCSc1cccc(N2CC=CCC2)c1C#N
InChIInChI=1S/C14H16N2S/c1-2-17-14-8-6-7-13(12(14)11-15)16-9-4-3-5-10-16/h3-4,6-8H,2,5,9-10H2,1H3
InChIKeyVGFOXQAVXUCEQE-UHFFFAOYSA-N
XLogP3.44
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-pyridin-1-yl)-6-ethylsulfanylbenzonitrile?
The IUPAC name of 2-(3,6-dihydro-2H-pyridin-1-yl)-6-ethylsulfanylbenzonitrile (CID 114409996) is 2-(3,6-dihydro-2H-pyridin-1-yl)-6-ethylsulfanylbenzonitrile.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyridin-1-yl)-6-ethylsulfanylbenzonitrile?
The canonical SMILES for 2-(3,6-dihydro-2H-pyridin-1-yl)-6-ethylsulfanylbenzonitrile is CCSc1cccc(N2CC=CCC2)c1C#N.
What is the InChIKey of 2-(3,6-dihydro-2H-pyridin-1-yl)-6-ethylsulfanylbenzonitrile?
The InChIKey is VGFOXQAVXUCEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-2-17-14-8-6-7-13(12(14)11-15)16-9-4-3-5-10-16/h3-4,6-8H,2,5,9-10H2,1H3.
What are the key properties of 2-(3,6-dihydro-2H-pyridin-1-yl)-6-ethylsulfanylbenzonitrile?
2-(3,6-dihydro-2H-pyridin-1-yl)-6-ethylsulfanylbenzonitrile has a molecular weight of 244.36 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyridin-1-yl)-6-ethylsulfanylbenzonitrile is sourced from PubChem (CID 114409996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).