1-(3-ethoxypiperidin-1-yl)-2-propylsulfanylethanone

C12H23NO2S — CID 47737118

IUPAC1-(3-ethoxypiperidin-1-yl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)N1CCCC(OCC)C1
InChIInChI=1S/C12H23NO2S/c1-3-8-16-10-12(14)13-7-5-6-11(9-13)15-4-2/h11H,3-10H2,1-2H3
InChIKeyQOHXSSOCDJUARR-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.16
Rot. Bonds6

About 1-(3-ethoxypiperidin-1-yl)-2-propylsulfanylethanone

1-(3-ethoxypiperidin-1-yl)-2-propylsulfanylethanone (PubChem CID 47737118) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 1-(3-ethoxypiperidin-1-yl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(3-ethoxypiperidin-1-yl)-2-propylsulfanylethanone
PubChem CID47737118
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name1-(3-ethoxypiperidin-1-yl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)N1CCCC(OCC)C1
InChIInChI=1S/C12H23NO2S/c1-3-8-16-10-12(14)13-7-5-6-11(9-13)15-4-2/h11H,3-10H2,1-2H3
InChIKeyQOHXSSOCDJUARR-UHFFFAOYSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.16
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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Related Compounds

1-(3-methylpiperidin-1-yl)-2-propylsulfanylethanone
CID 87011135
1-(3-ethoxypiperidin-1-yl)-3-sulfanylpropan-1-one
CID 107026169
3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821760
2-(cyclopropylmethylamino)-1-(3-ethoxypiperidin-1-yl)ethanone
CID 54990051
4-chloro-1-(3-ethoxypiperidin-1-yl)butan-1-one
CID 63308584
7-amino-1-(3-ethoxypiperidin-1-yl)heptan-1-one
CID 54990000
2-(1-aminocyclopentyl)-1-(3-ethoxypiperidin-1-yl)ethanone
CID 64677827
cyclobutyl-(3-ethoxypiperidin-1-yl)methanone
CID 46153649
1-(3-ethoxypiperidin-1-yl)prop-2-yn-1-one
CID 130611611
(2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 95191999
2-ethoxy-1-(3-ethoxypiperidin-1-yl)propan-1-one
CID 86843747
1-(4-aminopiperidin-1-yl)-2-propylsulfanylethanone;hydrochloride
CID 119374422

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypiperidin-1-yl)-2-propylsulfanylethanone?
The IUPAC name of 1-(3-ethoxypiperidin-1-yl)-2-propylsulfanylethanone (CID 47737118) is 1-(3-ethoxypiperidin-1-yl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(3-ethoxypiperidin-1-yl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(3-ethoxypiperidin-1-yl)-2-propylsulfanylethanone is CCCSCC(=O)N1CCCC(OCC)C1.
What is the InChIKey of 1-(3-ethoxypiperidin-1-yl)-2-propylsulfanylethanone?
The InChIKey is QOHXSSOCDJUARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-8-16-10-12(14)13-7-5-6-11(9-13)15-4-2/h11H,3-10H2,1-2H3.
What are the key properties of 1-(3-ethoxypiperidin-1-yl)-2-propylsulfanylethanone?
1-(3-ethoxypiperidin-1-yl)-2-propylsulfanylethanone has a molecular weight of 245.39 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypiperidin-1-yl)-2-propylsulfanylethanone is sourced from PubChem (CID 47737118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).