2-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylethanone

C13H17FN2OS — CID 53216078

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylethanone
SMILESO=C(CSCc1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C13H17FN2OS/c14-12-3-1-11(2-4-12)9-18-10-13(17)16-7-5-15-6-8-16/h1-4,15H,5-10H2
InChIKeyNHDOUJPTKHXBPJ-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.49
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylethanone

2-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylethanone (PubChem CID 53216078) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylethanone
PubChem CID53216078
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylethanone
SMILESO=C(CSCc1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C13H17FN2OS/c14-12-3-1-11(2-4-12)9-18-10-13(17)16-7-5-15-6-8-16/h1-4,15H,5-10H2
InChIKeyNHDOUJPTKHXBPJ-UHFFFAOYSA-N
XLogP1.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylethanone (CID 53216078) is 2-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylethanone is O=C(CSCc1ccc(F)cc1)N1CCNCC1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylethanone?
The InChIKey is NHDOUJPTKHXBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c14-12-3-1-11(2-4-12)9-18-10-13(17)16-7-5-15-6-8-16/h1-4,15H,5-10H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylethanone?
2-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylethanone has a molecular weight of 268.36 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1-piperazin-1-ylethanone is sourced from PubChem (CID 53216078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).