(3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium

C11H16FN2S+ — CID 142440447

IUPAC(3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium
SMILESC[SH+]c1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C11H15FN2S/c1-15-9-2-3-11(10(12)8-9)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3/p+1
InChIKeyRMRAABQLCHPUEM-UHFFFAOYSA-O
MW227.33 g/mol
LogP1.04
Rot. Bonds2

About (3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium

(3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium (PubChem CID 142440447) has the molecular formula C11H16FN2S+ and a molecular weight of 227.33 g/mol. Its IUPAC name is (3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium.

Molecular Properties

Compound Name(3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium
PubChem CID142440447
Molecular FormulaC11H16FN2S+
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name(3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium
SMILESC[SH+]c1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C11H15FN2S/c1-15-9-2-3-11(10(12)8-9)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3/p+1
InChIKeyRMRAABQLCHPUEM-UHFFFAOYSA-O
XLogP1.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-fluorophenyl)piperazine
CID 2783123
1-(2,4-difluorophenyl)piperazine;pyrrolidine
CID 143374840
1-(2-fluoro-4-methylsulfinylphenyl)piperazine
CID 135346718
N-ethyl-3-fluoro-4-piperazin-1-ylaniline
CID 70934986
N-(3-fluoro-4-piperazin-1-ylphenyl)acetamide
CID 20785639
2-(3-fluoro-4-piperazin-1-ylphenyl)acetaldehyde
CID 87765798
1-(4,5-difluoro-2-methylphenyl)piperazine
CID 84782277
1-(2,3,4-trifluorophenyl)piperazine;hydrochloride
CID 90330803
3-fluoro-N'-hydroxy-4-piperazin-1-ylbenzenecarboximidamide
CID 88870309
1-(3-fluoro-4-piperazin-1-ylphenyl)imidazolidin-2-one
CID 20785321
4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide
CID 135346960
(3-fluoro-4-piperazin-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 59295895

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium?
The IUPAC name of (3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium (CID 142440447) is (3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium.
What is the SMILES notation for (3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium?
The canonical SMILES for (3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium is C[SH+]c1ccc(N2CCNCC2)c(F)c1.
What is the InChIKey of (3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium?
The InChIKey is RMRAABQLCHPUEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15FN2S/c1-15-9-2-3-11(10(12)8-9)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3/p+1.
What are the key properties of (3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium?
(3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium has a molecular weight of 227.33 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium is sourced from PubChem (CID 142440447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).