1-[4-(3-methylsulfanylpropoxy)piperidin-1-yl]ethanone

C11H21NO2S — CID 170249910

IUPAC1-[4-(3-methylsulfanylpropoxy)piperidin-1-yl]ethanone
SMILESCSCCCOC1CCN(C(C)=O)CC1
InChIInChI=1S/C11H21NO2S/c1-10(13)12-6-4-11(5-7-12)14-8-3-9-15-2/h11H,3-9H2,1-2H3
InChIKeyBRPMARQXPTZTBW-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.77
Rot. Bonds5

About 1-[4-(3-methylsulfanylpropoxy)piperidin-1-yl]ethanone

1-[4-(3-methylsulfanylpropoxy)piperidin-1-yl]ethanone (PubChem CID 170249910) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 1-[4-(3-methylsulfanylpropoxy)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-methylsulfanylpropoxy)piperidin-1-yl]ethanone
PubChem CID170249910
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name1-[4-(3-methylsulfanylpropoxy)piperidin-1-yl]ethanone
SMILESCSCCCOC1CCN(C(C)=O)CC1
InChIInChI=1S/C11H21NO2S/c1-10(13)12-6-4-11(5-7-12)14-8-3-9-15-2/h11H,3-9H2,1-2H3
InChIKeyBRPMARQXPTZTBW-UHFFFAOYSA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.77
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 1-[4-(3-methylsulfanylpropoxy)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-methylsulfanylpropoxy)piperidin-1-yl]ethanone (CID 170249910) is 1-[4-(3-methylsulfanylpropoxy)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-methylsulfanylpropoxy)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-methylsulfanylpropoxy)piperidin-1-yl]ethanone is CSCCCOC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-(3-methylsulfanylpropoxy)piperidin-1-yl]ethanone?
The InChIKey is BRPMARQXPTZTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-10(13)12-6-4-11(5-7-12)14-8-3-9-15-2/h11H,3-9H2,1-2H3.
What are the key properties of 1-[4-(3-methylsulfanylpropoxy)piperidin-1-yl]ethanone?
1-[4-(3-methylsulfanylpropoxy)piperidin-1-yl]ethanone has a molecular weight of 231.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylsulfanylpropoxy)piperidin-1-yl]ethanone is sourced from PubChem (CID 170249910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).