2-(difluoromethylsulfinyl)-1-piperazin-1-ylethanone

C7H12F2N2O2S — CID 82509861

IUPAC2-(difluoromethylsulfinyl)-1-piperazin-1-ylethanone
SMILESO=C(CS(=O)C(F)F)N1CCNCC1
InChIInChI=1S/C7H12F2N2O2S/c8-7(9)14(13)5-6(12)11-3-1-10-2-4-11/h7,10H,1-5H2
InChIKeyMTLTYXBEJPCINB-UHFFFAOYSA-N
MW226.25 g/mol
LogP-0.61
Rot. Bonds3

About 2-(difluoromethylsulfinyl)-1-piperazin-1-ylethanone

2-(difluoromethylsulfinyl)-1-piperazin-1-ylethanone (PubChem CID 82509861) has the molecular formula C7H12F2N2O2S and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-(difluoromethylsulfinyl)-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-(difluoromethylsulfinyl)-1-piperazin-1-ylethanone
PubChem CID82509861
Molecular FormulaC7H12F2N2O2S
Molecular Weight226.25 g/mol
Exact Mass226.06
IUPAC Name2-(difluoromethylsulfinyl)-1-piperazin-1-ylethanone
SMILESO=C(CS(=O)C(F)F)N1CCNCC1
InChIInChI=1S/C7H12F2N2O2S/c8-7(9)14(13)5-6(12)11-3-1-10-2-4-11/h7,10H,1-5H2
InChIKeyMTLTYXBEJPCINB-UHFFFAOYSA-N
XLogP-0.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfinyl)-1-piperazin-1-ylethanone?
The IUPAC name of 2-(difluoromethylsulfinyl)-1-piperazin-1-ylethanone (CID 82509861) is 2-(difluoromethylsulfinyl)-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-(difluoromethylsulfinyl)-1-piperazin-1-ylethanone?
The canonical SMILES for 2-(difluoromethylsulfinyl)-1-piperazin-1-ylethanone is O=C(CS(=O)C(F)F)N1CCNCC1.
What is the InChIKey of 2-(difluoromethylsulfinyl)-1-piperazin-1-ylethanone?
The InChIKey is MTLTYXBEJPCINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N2O2S/c8-7(9)14(13)5-6(12)11-3-1-10-2-4-11/h7,10H,1-5H2.
What are the key properties of 2-(difluoromethylsulfinyl)-1-piperazin-1-ylethanone?
2-(difluoromethylsulfinyl)-1-piperazin-1-ylethanone has a molecular weight of 226.25 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfinyl)-1-piperazin-1-ylethanone is sourced from PubChem (CID 82509861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).