2-(difluoromethylsulfanyl)-1-piperazin-1-ylpropan-1-one

C8H14F2N2OS — CID 82509695

IUPAC2-(difluoromethylsulfanyl)-1-piperazin-1-ylpropan-1-one
SMILESCC(SC(F)F)C(=O)N1CCNCC1
InChIInChI=1S/C8H14F2N2OS/c1-6(14-8(9)10)7(13)12-4-2-11-3-5-12/h6,8,11H,2-5H2,1H3
InChIKeyGWTDDZVGZXMYGH-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.76
Rot. Bonds3

About 2-(difluoromethylsulfanyl)-1-piperazin-1-ylpropan-1-one

2-(difluoromethylsulfanyl)-1-piperazin-1-ylpropan-1-one (PubChem CID 82509695) has the molecular formula C8H14F2N2OS and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-1-piperazin-1-ylpropan-1-one
PubChem CID82509695
Molecular FormulaC8H14F2N2OS
Molecular Weight224.28 g/mol
Exact Mass224.08
IUPAC Name2-(difluoromethylsulfanyl)-1-piperazin-1-ylpropan-1-one
SMILESCC(SC(F)F)C(=O)N1CCNCC1
InChIInChI=1S/C8H14F2N2OS/c1-6(14-8(9)10)7(13)12-4-2-11-3-5-12/h6,8,11H,2-5H2,1H3
InChIKeyGWTDDZVGZXMYGH-UHFFFAOYSA-N
XLogP0.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 2-(difluoromethylsulfanyl)-1-piperazin-1-ylpropan-1-one (CID 82509695) is 2-(difluoromethylsulfanyl)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 2-(difluoromethylsulfanyl)-1-piperazin-1-ylpropan-1-one is CC(SC(F)F)C(=O)N1CCNCC1.
What is the InChIKey of 2-(difluoromethylsulfanyl)-1-piperazin-1-ylpropan-1-one?
The InChIKey is GWTDDZVGZXMYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2OS/c1-6(14-8(9)10)7(13)12-4-2-11-3-5-12/h6,8,11H,2-5H2,1H3.
What are the key properties of 2-(difluoromethylsulfanyl)-1-piperazin-1-ylpropan-1-one?
2-(difluoromethylsulfanyl)-1-piperazin-1-ylpropan-1-one has a molecular weight of 224.28 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 82509695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).