1-(4-methylsulfanylpiperazin-1-yl)ethanone

C7H14N2OS — CID 123340947

IUPAC1-(4-methylsulfanylpiperazin-1-yl)ethanone
SMILESCSN1CCN(C(C)=O)CC1
InChIInChI=1S/C7H14N2OS/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H2,1-2H3
InChIKeyHMOQBXDFGKACKR-UHFFFAOYSA-N
MW174.27 g/mol
LogP0.43
Rot. Bonds1

About 1-(4-methylsulfanylpiperazin-1-yl)ethanone

1-(4-methylsulfanylpiperazin-1-yl)ethanone (PubChem CID 123340947) has the molecular formula C7H14N2OS and a molecular weight of 174.27 g/mol. Its IUPAC name is 1-(4-methylsulfanylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfanylpiperazin-1-yl)ethanone
PubChem CID123340947
Molecular FormulaC7H14N2OS
Molecular Weight174.27 g/mol
Exact Mass174.08
IUPAC Name1-(4-methylsulfanylpiperazin-1-yl)ethanone
SMILESCSN1CCN(C(C)=O)CC1
InChIInChI=1S/C7H14N2OS/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H2,1-2H3
InChIKeyHMOQBXDFGKACKR-UHFFFAOYSA-N
XLogP0.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(4-methylsulfanylpiperazin-1-yl)ethanone (CID 123340947) is 1-(4-methylsulfanylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(4-methylsulfanylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(4-methylsulfanylpiperazin-1-yl)ethanone is CSN1CCN(C(C)=O)CC1.
What is the InChIKey of 1-(4-methylsulfanylpiperazin-1-yl)ethanone?
The InChIKey is HMOQBXDFGKACKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2OS/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H2,1-2H3.
What are the key properties of 1-(4-methylsulfanylpiperazin-1-yl)ethanone?
1-(4-methylsulfanylpiperazin-1-yl)ethanone has a molecular weight of 174.27 g/mol, XLogP of 0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylpiperazin-1-yl)ethanone is sourced from PubChem (CID 123340947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).