2-[2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethoxy]ethanol

C13H22N2O2S — CID 2842990

IUPAC2-[2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethoxy]ethanol
SMILESOCCOCCN1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C13H22N2O2S/c16-7-9-17-8-6-14-2-4-15(5-3-14)11-13-1-10-18-12-13/h1,10,12,16H,2-9,11H2
InChIKeyXAIQUMVNBUHIFK-UHFFFAOYSA-N
MW270.40 g/mol
LogP0.87
Rot. Bonds7

About 2-[2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethoxy]ethanol

2-[2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethoxy]ethanol (PubChem CID 2842990) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethoxy]ethanol
PubChem CID2842990
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-[2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethoxy]ethanol
SMILESOCCOCCN1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C13H22N2O2S/c16-7-9-17-8-6-14-2-4-15(5-3-14)11-13-1-10-18-12-13/h1,10,12,16H,2-9,11H2
InChIKeyXAIQUMVNBUHIFK-UHFFFAOYSA-N
XLogP0.87
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethoxy]ethanol (CID 2842990) is 2-[2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethoxy]ethanol is OCCOCCN1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 2-[2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethoxy]ethanol?
The InChIKey is XAIQUMVNBUHIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c16-7-9-17-8-6-14-2-4-15(5-3-14)11-13-1-10-18-12-13/h1,10,12,16H,2-9,11H2.
What are the key properties of 2-[2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethoxy]ethanol?
2-[2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethoxy]ethanol has a molecular weight of 270.40 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 2842990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).