2-butylsulfanyl-1-(3-ethoxypiperidin-1-yl)propan-1-one

C14H27NO2S — CID 47737164

IUPAC2-butylsulfanyl-1-(3-ethoxypiperidin-1-yl)propan-1-one
SMILESCCCCSC(C)C(=O)N1CCCC(OCC)C1
InChIInChI=1S/C14H27NO2S/c1-4-6-10-18-12(3)14(16)15-9-7-8-13(11-15)17-5-2/h12-13H,4-11H2,1-3H3
InChIKeyDOOJOIIYYGDKSW-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.94
Rot. Bonds7

About 2-butylsulfanyl-1-(3-ethoxypiperidin-1-yl)propan-1-one

2-butylsulfanyl-1-(3-ethoxypiperidin-1-yl)propan-1-one (PubChem CID 47737164) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is 2-butylsulfanyl-1-(3-ethoxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-butylsulfanyl-1-(3-ethoxypiperidin-1-yl)propan-1-one
PubChem CID47737164
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Name2-butylsulfanyl-1-(3-ethoxypiperidin-1-yl)propan-1-one
SMILESCCCCSC(C)C(=O)N1CCCC(OCC)C1
InChIInChI=1S/C14H27NO2S/c1-4-6-10-18-12(3)14(16)15-9-7-8-13(11-15)17-5-2/h12-13H,4-11H2,1-3H3
InChIKeyDOOJOIIYYGDKSW-UHFFFAOYSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-(3-ethoxypiperidin-1-yl)propan-1-one?
The IUPAC name of 2-butylsulfanyl-1-(3-ethoxypiperidin-1-yl)propan-1-one (CID 47737164) is 2-butylsulfanyl-1-(3-ethoxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-butylsulfanyl-1-(3-ethoxypiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-butylsulfanyl-1-(3-ethoxypiperidin-1-yl)propan-1-one is CCCCSC(C)C(=O)N1CCCC(OCC)C1.
What is the InChIKey of 2-butylsulfanyl-1-(3-ethoxypiperidin-1-yl)propan-1-one?
The InChIKey is DOOJOIIYYGDKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-4-6-10-18-12(3)14(16)15-9-7-8-13(11-15)17-5-2/h12-13H,4-11H2,1-3H3.
What are the key properties of 2-butylsulfanyl-1-(3-ethoxypiperidin-1-yl)propan-1-one?
2-butylsulfanyl-1-(3-ethoxypiperidin-1-yl)propan-1-one has a molecular weight of 273.44 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-(3-ethoxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 47737164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).