1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazin-1-ium chloride

C13H19Cl3N2S — CID 5351639

IUPAC1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazin-1-ium chloride
SMILESClc1ccc(Cl)c(SCCC[NH+]2CCNCC2)c1.[Cl-]
InChIInChI=1S/C13H18Cl2N2S.ClH/c14-11-2-3-12(15)13(10-11)18-9-1-6-17-7-4-16-5-8-17;/h2-3,10,16H,1,4-9H2;1H
InChIKeyYGMSHKYSIZQLAT-UHFFFAOYSA-N
MW341.74 g/mol
LogP-1.03
Rot. Bonds5

About 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazin-1-ium chloride

1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazin-1-ium chloride (PubChem CID 5351639) has the molecular formula C13H19Cl3N2S and a molecular weight of 341.74 g/mol. Its IUPAC name is 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazin-1-ium chloride.

Molecular Properties

Compound Name1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazin-1-ium chloride
PubChem CID5351639
Molecular FormulaC13H19Cl3N2S
Molecular Weight341.74 g/mol
Exact Mass340.03
IUPAC Name1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazin-1-ium chloride
SMILESClc1ccc(Cl)c(SCCC[NH+]2CCNCC2)c1.[Cl-]
InChIInChI=1S/C13H18Cl2N2S.ClH/c14-11-2-3-12(15)13(10-11)18-9-1-6-17-7-4-16-5-8-17;/h2-3,10,16H,1,4-9H2;1H
InChIKeyYGMSHKYSIZQLAT-UHFFFAOYSA-N
XLogP-1.03
TPSA16.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.74
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride
CID 131880724
2-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 8875396
3-(2,5-dichlorophenyl)sulfanyl-N-ethylpropan-1-amine
CID 61386021
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-N-methyl-2-piperazin-1-ylethanamine
CID 63266412
6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712573
5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine
CID 64620648
6-(2,5-dichlorophenyl)sulfanylhexan-3-amine
CID 106808220
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-N-methylpyrrolidin-3-amine
CID 63301823
1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile
CID 79085341
2-(2,5-dichlorophenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392216
1-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]propan-2-amine
CID 66218948
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine
CID 55026719

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazin-1-ium chloride?
The IUPAC name of 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazin-1-ium chloride (CID 5351639) is 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazin-1-ium chloride.
What is the SMILES notation for 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazin-1-ium chloride?
The canonical SMILES for 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazin-1-ium chloride is Clc1ccc(Cl)c(SCCC[NH+]2CCNCC2)c1.[Cl-].
What is the InChIKey of 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazin-1-ium chloride?
The InChIKey is YGMSHKYSIZQLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2S.ClH/c14-11-2-3-12(15)13(10-11)18-9-1-6-17-7-4-16-5-8-17;/h2-3,10,16H,1,4-9H2;1H.
What are the key properties of 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazin-1-ium chloride?
1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazin-1-ium chloride has a molecular weight of 341.74 g/mol, XLogP of -1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazin-1-ium chloride is sourced from PubChem (CID 5351639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).