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

C7H14N2O2S — CID 130288044

IUPAC2-hydroxy-1-(4-methylsulfanylpiperazin-1-yl)ethanone
SMILESCSN1CCN(C(=O)CO)CC1
InChIInChI=1S/C7H14N2O2S/c1-12-9-4-2-8(3-5-9)7(11)6-10/h10H,2-6H2,1H3
InChIKeyNEGFVDMAPUTPIA-UHFFFAOYSA-N
MW190.27 g/mol
LogP-0.60
Rot. Bonds2

About 2-hydroxy-1-(4-methylsulfanylpiperazin-1-yl)ethanone

2-hydroxy-1-(4-methylsulfanylpiperazin-1-yl)ethanone (PubChem CID 130288044) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 2-hydroxy-1-(4-methylsulfanylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-hydroxy-1-(4-methylsulfanylpiperazin-1-yl)ethanone
PubChem CID130288044
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC Name2-hydroxy-1-(4-methylsulfanylpiperazin-1-yl)ethanone
SMILESCSN1CCN(C(=O)CO)CC1
InChIInChI=1S/C7H14N2O2S/c1-12-9-4-2-8(3-5-9)7(11)6-10/h10H,2-6H2,1H3
InChIKeyNEGFVDMAPUTPIA-UHFFFAOYSA-N
XLogP-0.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-hydroxy-1-(4-methylsulfanylpiperazin-1-yl)ethanone?
The IUPAC name of 2-hydroxy-1-(4-methylsulfanylpiperazin-1-yl)ethanone (CID 130288044) is 2-hydroxy-1-(4-methylsulfanylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-hydroxy-1-(4-methylsulfanylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-hydroxy-1-(4-methylsulfanylpiperazin-1-yl)ethanone is CSN1CCN(C(=O)CO)CC1.
What is the InChIKey of 2-hydroxy-1-(4-methylsulfanylpiperazin-1-yl)ethanone?
The InChIKey is NEGFVDMAPUTPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-12-9-4-2-8(3-5-9)7(11)6-10/h10H,2-6H2,1H3.
What are the key properties of 2-hydroxy-1-(4-methylsulfanylpiperazin-1-yl)ethanone?
2-hydroxy-1-(4-methylsulfanylpiperazin-1-yl)ethanone has a molecular weight of 190.27 g/mol, XLogP of -0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(4-methylsulfanylpiperazin-1-yl)ethanone is sourced from PubChem (CID 130288044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).