1-[4-(2-methylsulfanyloxyethyl)piperazin-1-yl]ethanone

C9H18N2O2S — CID 123363082

IUPAC1-[4-(2-methylsulfanyloxyethyl)piperazin-1-yl]ethanone
SMILESCSOCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C9H18N2O2S/c1-9(12)11-5-3-10(4-6-11)7-8-13-14-2/h3-8H2,1-2H3
InChIKeyJATZAFCWIIXIBC-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.45
Rot. Bonds4

About 1-[4-(2-methylsulfanyloxyethyl)piperazin-1-yl]ethanone

1-[4-(2-methylsulfanyloxyethyl)piperazin-1-yl]ethanone (PubChem CID 123363082) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-[4-(2-methylsulfanyloxyethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methylsulfanyloxyethyl)piperazin-1-yl]ethanone
PubChem CID123363082
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name1-[4-(2-methylsulfanyloxyethyl)piperazin-1-yl]ethanone
SMILESCSOCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C9H18N2O2S/c1-9(12)11-5-3-10(4-6-11)7-8-13-14-2/h3-8H2,1-2H3
InChIKeyJATZAFCWIIXIBC-UHFFFAOYSA-N
XLogP0.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Acetylpiperazin-1-yl)ethyl methanesulfonate
CID 20469688
1-[4-(2-Methoxyethyl)piperazin-1-yl]ethanone
CID 20739802
1-[4-(2-Methylperoxyethyl)piperazin-1-yl]ethanone
CID 20825659
CID 57585380
CID 57585380
[2-(4-Methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate
CID 58168392
1-[4-(2-Aminooxyethyl)piperazin-1-yl]ethanone
CID 84112461
2-(4-Methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate
CID 86647671
1-[4-(2-Sulfanyloxyethyl)piperazin-1-yl]ethanone
CID 123486660
Ethane;1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 143432460
Ethane;1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 143432731
2-(4-Acetylpiperazin-1-yl)ethyl hypoiodite
CID 148793615
4-(2-Hydroxyethyl)-1-methylpiperazin-2-one;methanethiol
CID 153552515

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylsulfanyloxyethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-methylsulfanyloxyethyl)piperazin-1-yl]ethanone (CID 123363082) is 1-[4-(2-methylsulfanyloxyethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-methylsulfanyloxyethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-methylsulfanyloxyethyl)piperazin-1-yl]ethanone is CSOCCN1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-(2-methylsulfanyloxyethyl)piperazin-1-yl]ethanone?
The InChIKey is JATZAFCWIIXIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-9(12)11-5-3-10(4-6-11)7-8-13-14-2/h3-8H2,1-2H3.
What are the key properties of 1-[4-(2-methylsulfanyloxyethyl)piperazin-1-yl]ethanone?
1-[4-(2-methylsulfanyloxyethyl)piperazin-1-yl]ethanone has a molecular weight of 218.32 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylsulfanyloxyethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 123363082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).