2-(2,4-difluorophenyl)-1-[4-(1-ethylsulfanylethyl)piperazin-1-yl]-2-hydroxyethanone

C16H22F2N2O2S — CID 138608071

IUPAC2-(2,4-difluorophenyl)-1-[4-(1-ethylsulfanylethyl)piperazin-1-yl]-2-hydroxyethanone
SMILESCCSC(C)N1CCN(C(=O)C(O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C16H22F2N2O2S/c1-3-23-11(2)19-6-8-20(9-7-19)16(22)15(21)13-5-4-12(17)10-14(13)18/h4-5,10-11,15,21H,3,6-9H2,1-2H3
InChIKeySTBPIFXYYNWVOC-UHFFFAOYSA-N
MW344.43 g/mol
LogP2.24
Rot. Bonds5

About 2-(2,4-difluorophenyl)-1-[4-(1-ethylsulfanylethyl)piperazin-1-yl]-2-hydroxyethanone

2-(2,4-difluorophenyl)-1-[4-(1-ethylsulfanylethyl)piperazin-1-yl]-2-hydroxyethanone (PubChem CID 138608071) has the molecular formula C16H22F2N2O2S and a molecular weight of 344.43 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-(1-ethylsulfanylethyl)piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-(1-ethylsulfanylethyl)piperazin-1-yl]-2-hydroxyethanone
PubChem CID138608071
Molecular FormulaC16H22F2N2O2S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Name2-(2,4-difluorophenyl)-1-[4-(1-ethylsulfanylethyl)piperazin-1-yl]-2-hydroxyethanone
SMILESCCSC(C)N1CCN(C(=O)C(O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C16H22F2N2O2S/c1-3-23-11(2)19-6-8-20(9-7-19)16(22)15(21)13-5-4-12(17)10-14(13)18/h4-5,10-11,15,21H,3,6-9H2,1-2H3
InChIKeySTBPIFXYYNWVOC-UHFFFAOYSA-N
XLogP2.24
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-(1-ethylsulfanylethyl)piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-(1-ethylsulfanylethyl)piperazin-1-yl]-2-hydroxyethanone (CID 138608071) is 2-(2,4-difluorophenyl)-1-[4-(1-ethylsulfanylethyl)piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[4-(1-ethylsulfanylethyl)piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-(1-ethylsulfanylethyl)piperazin-1-yl]-2-hydroxyethanone is CCSC(C)N1CCN(C(=O)C(O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-(1-ethylsulfanylethyl)piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is STBPIFXYYNWVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2S/c1-3-23-11(2)19-6-8-20(9-7-19)16(22)15(21)13-5-4-12(17)10-14(13)18/h4-5,10-11,15,21H,3,6-9H2,1-2H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-(1-ethylsulfanylethyl)piperazin-1-yl]-2-hydroxyethanone?
2-(2,4-difluorophenyl)-1-[4-(1-ethylsulfanylethyl)piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 344.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[4-(1-ethylsulfanylethyl)piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 138608071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).