hydroxy-methyl-(4-piperazin-1-ylphenyl)sulfanium

C11H17N2OS+ — CID 143288996

IUPAChydroxy-methyl-(4-piperazin-1-ylphenyl)sulfanium
SMILESC[S+](O)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C11H17N2OS/c1-15(14)11-4-2-10(3-5-11)13-8-6-12-7-9-13/h2-5,12,14H,6-9H2,1H3/q+1
InChIKeyOBIWKIYJKRKWBK-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.18
Rot. Bonds2

About hydroxy-methyl-(4-piperazin-1-ylphenyl)sulfanium

hydroxy-methyl-(4-piperazin-1-ylphenyl)sulfanium (PubChem CID 143288996) has the molecular formula C11H17N2OS+ and a molecular weight of 225.34 g/mol. Its IUPAC name is hydroxy-methyl-(4-piperazin-1-ylphenyl)sulfanium.

Molecular Properties

Compound Namehydroxy-methyl-(4-piperazin-1-ylphenyl)sulfanium
PubChem CID143288996
Molecular FormulaC11H17N2OS+
Molecular Weight225.34 g/mol
Exact Mass225.11
IUPAC Namehydroxy-methyl-(4-piperazin-1-ylphenyl)sulfanium
SMILESC[S+](O)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C11H17N2OS/c1-15(14)11-4-2-10(3-5-11)13-8-6-12-7-9-13/h2-5,12,14H,6-9H2,1H3/q+1
InChIKeyOBIWKIYJKRKWBK-UHFFFAOYSA-N
XLogP1.18
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Benzenesulfonylphenyl)piperazine
CID 5113605
1-(4-(Methylsulfonyl)phenyl)piperazine
CID 735904
1-(2-(Methylthio)phenyl)piperazine
CID 2736895
1-[2-Fluoro-4-(methylsulfonyl)phenyl]piperazine
CID 2782730
1-(3-(Phenylthio)phenyl)piperazine
CID 54586996
4-[4-(Ethylamino)phenyl]sulfonylaniline
CID 284730
N-methyl-4-thiocyanatoaniline
CID 686389
4-[(4-Aminophenyl)sulfonyl]-n-propylaniline
CID 223181
Piperazine, 1-(3-(N-(2-isopropylthiophenyl)-N-methylamino)propyl)-1-methyl-
CID 3057390
Piperazine, 1-methyl-4-(3-(N-methyl-N-(2-methylthiophenyl)amino)propyl)-
CID 3057391
5-(Methylsulfonyl)-2-piperidin-1-ylaniline
CID 2761087
1-[4-Fluoro-2-(methylsulfonyl)phenyl]piperazine
CID 2782731

Frequently Asked Questions

What is the IUPAC name of hydroxy-methyl-(4-piperazin-1-ylphenyl)sulfanium?
The IUPAC name of hydroxy-methyl-(4-piperazin-1-ylphenyl)sulfanium (CID 143288996) is hydroxy-methyl-(4-piperazin-1-ylphenyl)sulfanium.
What is the SMILES notation for hydroxy-methyl-(4-piperazin-1-ylphenyl)sulfanium?
The canonical SMILES for hydroxy-methyl-(4-piperazin-1-ylphenyl)sulfanium is C[S+](O)c1ccc(N2CCNCC2)cc1.
What is the InChIKey of hydroxy-methyl-(4-piperazin-1-ylphenyl)sulfanium?
The InChIKey is OBIWKIYJKRKWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2OS/c1-15(14)11-4-2-10(3-5-11)13-8-6-12-7-9-13/h2-5,12,14H,6-9H2,1H3/q+1.
What are the key properties of hydroxy-methyl-(4-piperazin-1-ylphenyl)sulfanium?
hydroxy-methyl-(4-piperazin-1-ylphenyl)sulfanium has a molecular weight of 225.34 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methyl-(4-piperazin-1-ylphenyl)sulfanium is sourced from PubChem (CID 143288996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).