N-[[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide

C12H22N2OS — CID 50960049

IUPACN-[[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide
SMILESCCSCCN1CCC=C(CNC(C)=O)C1
InChIInChI=1S/C12H22N2OS/c1-3-16-8-7-14-6-4-5-12(10-14)9-13-11(2)15/h5H,3-4,6-10H2,1-2H3,(H,13,15)
InChIKeyIJOQQRRYDADQBF-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.51
Rot. Bonds6

About N-[[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide

N-[[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide (PubChem CID 50960049) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is N-[[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide
PubChem CID50960049
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC NameN-[[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide
SMILESCCSCCN1CCC=C(CNC(C)=O)C1
InChIInChI=1S/C12H22N2OS/c1-3-16-8-7-14-6-4-5-12(10-14)9-13-11(2)15/h5H,3-4,6-10H2,1-2H3,(H,13,15)
InChIKeyIJOQQRRYDADQBF-UHFFFAOYSA-N
XLogP1.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide?
The IUPAC name of N-[[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide (CID 50960049) is N-[[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide is CCSCCN1CCC=C(CNC(C)=O)C1.
What is the InChIKey of N-[[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide?
The InChIKey is IJOQQRRYDADQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-3-16-8-7-14-6-4-5-12(10-14)9-13-11(2)15/h5H,3-4,6-10H2,1-2H3,(H,13,15).
What are the key properties of N-[[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide?
N-[[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide has a molecular weight of 242.39 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide is sourced from PubChem (CID 50960049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).