3-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylpropan-1-one

C14H19FN2OS — CID 53216072

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylpropan-1-one
SMILESO=C(CCSCc1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C14H19FN2OS/c15-13-3-1-12(2-4-13)11-19-10-5-14(18)17-8-6-16-7-9-17/h1-4,16H,5-11H2
InChIKeyULCSSITYORNSHS-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.88
Rot. Bonds5

About 3-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylpropan-1-one

3-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylpropan-1-one (PubChem CID 53216072) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylpropan-1-one
PubChem CID53216072
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylpropan-1-one
SMILESO=C(CCSCc1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C14H19FN2OS/c15-13-3-1-12(2-4-13)11-19-10-5-14(18)17-8-6-16-7-9-17/h1-4,16H,5-11H2
InChIKeyULCSSITYORNSHS-UHFFFAOYSA-N
XLogP1.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylpropan-1-one (CID 53216072) is 3-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylpropan-1-one is O=C(CCSCc1ccc(F)cc1)N1CCNCC1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylpropan-1-one?
The InChIKey is ULCSSITYORNSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c15-13-3-1-12(2-4-13)11-19-10-5-14(18)17-8-6-16-7-9-17/h1-4,16H,5-11H2.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylpropan-1-one?
3-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylpropan-1-one has a molecular weight of 282.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 53216072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).