2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile

C15H20N2S — CID 113385525

IUPAC2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile
SMILESCCC1CCN(c2cccc(SC)c2C#N)CC1
InChIInChI=1S/C15H20N2S/c1-3-12-7-9-17(10-8-12)14-5-4-6-15(18-2)13(14)11-16/h4-6,12H,3,7-10H2,1-2H3
InChIKeyWNHAFNHFMIRSST-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.91
Rot. Bonds3

About 2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile

2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile (PubChem CID 113385525) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile
PubChem CID113385525
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile
SMILESCCC1CCN(c2cccc(SC)c2C#N)CC1
InChIInChI=1S/C15H20N2S/c1-3-12-7-9-17(10-8-12)14-5-4-6-15(18-2)13(14)11-16/h4-6,12H,3,7-10H2,1-2H3
InChIKeyWNHAFNHFMIRSST-UHFFFAOYSA-N
XLogP3.91
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile
CID 114797609
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile
CID 114961605
2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile
CID 113385621
2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile
CID 102957735
2-amino-3-(4-ethylpiperidin-1-yl)benzonitrile
CID 104716432
1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 113385438
1-(2,3-difluorophenyl)-4-ethylpiperidine
CID 155298255
2-chloro-6-[4-(methylaminomethyl)piperidin-1-yl]benzonitrile
CID 63249694
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile
CID 114524382
1-[2-(4-ethylpiperidin-1-yl)-6-fluorophenyl]ethanol
CID 61421255
2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile
CID 104977615
2-[4-(dimethylamino)piperidin-1-yl]-6-fluorobenzonitrile
CID 78916048

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile (CID 113385525) is 2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile is CCC1CCN(c2cccc(SC)c2C#N)CC1.
What is the InChIKey of 2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile?
The InChIKey is WNHAFNHFMIRSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-3-12-7-9-17(10-8-12)14-5-4-6-15(18-2)13(14)11-16/h4-6,12H,3,7-10H2,1-2H3.
What are the key properties of 2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile?
2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile has a molecular weight of 260.41 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 113385525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).