2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile

C15H20N2S — CID 113385621

IUPAC2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile
SMILESCCC1CCC(C)N1c1cccc(SC)c1C#N
InChIInChI=1S/C15H20N2S/c1-4-12-9-8-11(2)17(12)14-6-5-7-15(18-3)13(14)10-16/h5-7,11-12H,4,8-9H2,1-3H3
InChIKeyBMPFVUYGCNFUEY-UHFFFAOYSA-N
MW260.41 g/mol
LogP4.05
Rot. Bonds3

About 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile

2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile (PubChem CID 113385621) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile
PubChem CID113385621
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile
SMILESCCC1CCC(C)N1c1cccc(SC)c1C#N
InChIInChI=1S/C15H20N2S/c1-4-12-9-8-11(2)17(12)14-6-5-7-15(18-3)13(14)10-16/h5-7,11-12H,4,8-9H2,1-3H3
InChIKeyBMPFVUYGCNFUEY-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile (CID 113385621) is 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile is CCC1CCC(C)N1c1cccc(SC)c1C#N.
What is the InChIKey of 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile?
The InChIKey is BMPFVUYGCNFUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-4-12-9-8-11(2)17(12)14-6-5-7-15(18-3)13(14)10-16/h5-7,11-12H,4,8-9H2,1-3H3.
What are the key properties of 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile?
2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile has a molecular weight of 260.41 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 113385621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).