1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione

C7H9F3N2O2S — CID 116617522

IUPAC1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione
SMILESO=C1CNCC(=O)N1CCSC(F)(F)F
InChIInChI=1S/C7H9F3N2O2S/c8-7(9,10)15-2-1-12-5(13)3-11-4-6(12)14/h11H,1-4H2
InChIKeyRVVBKJNNGNLSHA-UHFFFAOYSA-N
MW242.22 g/mol
LogP0.20
Rot. Bonds3

About 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione

1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione (PubChem CID 116617522) has the molecular formula C7H9F3N2O2S and a molecular weight of 242.22 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione
PubChem CID116617522
Molecular FormulaC7H9F3N2O2S
Molecular Weight242.22 g/mol
Exact Mass242.03
IUPAC Name1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione
SMILESO=C1CNCC(=O)N1CCSC(F)(F)F
InChIInChI=1S/C7H9F3N2O2S/c8-7(9,10)15-2-1-12-5(13)3-11-4-6(12)14/h11H,1-4H2
InChIKeyRVVBKJNNGNLSHA-UHFFFAOYSA-N
XLogP0.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-thiomorpholin-4-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 53527543
1-Thiomorpholin-4-yl-2-(2,2,2-trifluoroethylamino)ethanone
CID 78924515
1-(1,1-Dioxo-1,4-thiazinan-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 78958303
1-(1-Oxo-1,4-thiazinan-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 78958426
1-(2,6-Dimethylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 79036849
2-(Difluoromethylsulfanyl)-1-piperazin-1-ylethanone
CID 82508059
2-(Difluoromethylsulfinyl)-1-piperazin-1-ylethanone
CID 82509861
1-Piperazin-1-yl-2-(trifluoromethylsulfanyl)ethanone
CID 82510003
1-Piperazin-1-yl-2-(trifluoromethylsulfinyl)ethanone
CID 82511647
3-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboxamide
CID 99773488
2-amino-N-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]acetamide
CID 103630047
4-[2-(Trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione
CID 104891394

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione (CID 116617522) is 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione is O=C1CNCC(=O)N1CCSC(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione?
The InChIKey is RVVBKJNNGNLSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O2S/c8-7(9,10)15-2-1-12-5(13)3-11-4-6(12)14/h11H,1-4H2.
What are the key properties of 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione?
1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione has a molecular weight of 242.22 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione is sourced from PubChem (CID 116617522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).