2-[4-(2-phenylsulfanylethyl)piperazine-1,4-diium-1-yl]ethanol dichloride

C14H24Cl2N2OS — CID 44657491

IUPAC2-[4-(2-phenylsulfanylethyl)piperazine-1,4-diium-1-yl]ethanol dichloride
SMILESOCC[NH+]1CC[NH+](CCSc2ccccc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C14H22N2OS.2ClH/c17-12-10-15-6-8-16(9-7-15)11-13-18-14-4-2-1-3-5-14;;/h1-5,17H,6-13H2;2*1H
InChIKeyYSQITCYOYKLPKT-UHFFFAOYSA-N
MW339.33 g/mol
LogP-7.44
Rot. Bonds6

About 2-[4-(2-phenylsulfanylethyl)piperazine-1,4-diium-1-yl]ethanol dichloride

2-[4-(2-phenylsulfanylethyl)piperazine-1,4-diium-1-yl]ethanol dichloride (PubChem CID 44657491) has the molecular formula C14H24Cl2N2OS and a molecular weight of 339.33 g/mol. Its IUPAC name is 2-[4-(2-phenylsulfanylethyl)piperazine-1,4-diium-1-yl]ethanol dichloride.

Molecular Properties

Compound Name2-[4-(2-phenylsulfanylethyl)piperazine-1,4-diium-1-yl]ethanol dichloride
PubChem CID44657491
Molecular FormulaC14H24Cl2N2OS
Molecular Weight339.33 g/mol
Exact Mass338.10
IUPAC Name2-[4-(2-phenylsulfanylethyl)piperazine-1,4-diium-1-yl]ethanol dichloride
SMILESOCC[NH+]1CC[NH+](CCSc2ccccc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C14H22N2OS.2ClH/c17-12-10-15-6-8-16(9-7-15)11-13-18-14-4-2-1-3-5-14;;/h1-5,17H,6-13H2;2*1H
InChIKeyYSQITCYOYKLPKT-UHFFFAOYSA-N
XLogP-7.44
TPSA29.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 5-7.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(2-Phenylsulfanylethyl)piperazin-1-yl]ethanol;hydrochloride
CID 6603494
Ethanol, 2-((1-methyl-2-(phenylthio)ethyl)amino)-
CID 22171
2-[4-(2-Phenylsulfanylethyl)piperazin-1-yl]ethanol
CID 588768
N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide
CID 798143
Piperazine, 1-[2-(phenylthio)ethyl]-
CID 847305
1-(3-(Phenylthio)propyl)piperazine
CID 2195492
4-(2-Phenylsulfanylethyl)morpholin-4-ium
CID 3715242
2-[4-[2-(2-Fluorophenyl)sulfanylethyl]piperazin-1-yl]ethanol
CID 60669886
2-[4-[2-(4-Fluorophenyl)sulfanylethyl]piperazin-1-yl]ethanol
CID 60669921
1-(2,5-Difluorophenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol
CID 65447767
1-(2-Fluorophenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol
CID 65448139
1-(4-Fluorophenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol
CID 65448513

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenylsulfanylethyl)piperazine-1,4-diium-1-yl]ethanol dichloride?
The IUPAC name of 2-[4-(2-phenylsulfanylethyl)piperazine-1,4-diium-1-yl]ethanol dichloride (CID 44657491) is 2-[4-(2-phenylsulfanylethyl)piperazine-1,4-diium-1-yl]ethanol dichloride.
What is the SMILES notation for 2-[4-(2-phenylsulfanylethyl)piperazine-1,4-diium-1-yl]ethanol dichloride?
The canonical SMILES for 2-[4-(2-phenylsulfanylethyl)piperazine-1,4-diium-1-yl]ethanol dichloride is OCC[NH+]1CC[NH+](CCSc2ccccc2)CC1.[Cl-].[Cl-].
What is the InChIKey of 2-[4-(2-phenylsulfanylethyl)piperazine-1,4-diium-1-yl]ethanol dichloride?
The InChIKey is YSQITCYOYKLPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS.2ClH/c17-12-10-15-6-8-16(9-7-15)11-13-18-14-4-2-1-3-5-14;;/h1-5,17H,6-13H2;2*1H.
What are the key properties of 2-[4-(2-phenylsulfanylethyl)piperazine-1,4-diium-1-yl]ethanol dichloride?
2-[4-(2-phenylsulfanylethyl)piperazine-1,4-diium-1-yl]ethanol dichloride has a molecular weight of 339.33 g/mol, XLogP of -7.44, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenylsulfanylethyl)piperazine-1,4-diium-1-yl]ethanol dichloride is sourced from PubChem (CID 44657491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).