2-piperazin-1-ylethyl (4-fluorophenyl)sulfanylformate

C13H17FN2O2S — CID 20727005

IUPAC2-piperazin-1-ylethyl (4-fluorophenyl)sulfanylformate
SMILESO=C(OCCN1CCNCC1)Sc1ccc(F)cc1
InChIInChI=1S/C13H17FN2O2S/c14-11-1-3-12(4-2-11)19-13(17)18-10-9-16-7-5-15-6-8-16/h1-4,15H,5-10H2
InChIKeyXOGZSCNUNOSUBF-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.96
Rot. Bonds4

About 2-piperazin-1-ylethyl (4-fluorophenyl)sulfanylformate

2-piperazin-1-ylethyl (4-fluorophenyl)sulfanylformate (PubChem CID 20727005) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-piperazin-1-ylethyl (4-fluorophenyl)sulfanylformate.

Molecular Properties

Compound Name2-piperazin-1-ylethyl (4-fluorophenyl)sulfanylformate
PubChem CID20727005
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name2-piperazin-1-ylethyl (4-fluorophenyl)sulfanylformate
SMILESO=C(OCCN1CCNCC1)Sc1ccc(F)cc1
InChIInChI=1S/C13H17FN2O2S/c14-11-1-3-12(4-2-11)19-13(17)18-10-9-16-7-5-15-6-8-16/h1-4,15H,5-10H2
InChIKeyXOGZSCNUNOSUBF-UHFFFAOYSA-N
XLogP1.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylethyl (4-fluorophenyl)sulfanylformate?
The IUPAC name of 2-piperazin-1-ylethyl (4-fluorophenyl)sulfanylformate (CID 20727005) is 2-piperazin-1-ylethyl (4-fluorophenyl)sulfanylformate.
What is the SMILES notation for 2-piperazin-1-ylethyl (4-fluorophenyl)sulfanylformate?
The canonical SMILES for 2-piperazin-1-ylethyl (4-fluorophenyl)sulfanylformate is O=C(OCCN1CCNCC1)Sc1ccc(F)cc1.
What is the InChIKey of 2-piperazin-1-ylethyl (4-fluorophenyl)sulfanylformate?
The InChIKey is XOGZSCNUNOSUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c14-11-1-3-12(4-2-11)19-13(17)18-10-9-16-7-5-15-6-8-16/h1-4,15H,5-10H2.
What are the key properties of 2-piperazin-1-ylethyl (4-fluorophenyl)sulfanylformate?
2-piperazin-1-ylethyl (4-fluorophenyl)sulfanylformate has a molecular weight of 284.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylethyl (4-fluorophenyl)sulfanylformate is sourced from PubChem (CID 20727005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).