1-[4-sulfanyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one

C8H11F3N2OS — CID 146253036

IUPAC1-[4-sulfanyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(S)C(C(F)(F)F)C1
InChIInChI=1S/C8H11F3N2OS/c1-2-7(14)12-3-4-13(15)6(5-12)8(9,10)11/h2,6,15H,1,3-5H2
InChIKeyNHQJKCXUKBNIAX-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.09
Rot. Bonds1

About 1-[4-sulfanyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one

1-[4-sulfanyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 146253036) has the molecular formula C8H11F3N2OS and a molecular weight of 240.25 g/mol. Its IUPAC name is 1-[4-sulfanyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-sulfanyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID146253036
Molecular FormulaC8H11F3N2OS
Molecular Weight240.25 g/mol
Exact Mass240.05
IUPAC Name1-[4-sulfanyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(S)C(C(F)(F)F)C1
InChIInChI=1S/C8H11F3N2OS/c1-2-7(14)12-3-4-13(15)6(5-12)8(9,10)11/h2,6,15H,1,3-5H2
InChIKeyNHQJKCXUKBNIAX-UHFFFAOYSA-N
XLogP1.09
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(Difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165331
1-(3-Fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 135165347
1-[3-(Fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165391
1-[3-(2,2-Difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165412
1-[3-Methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 135165439
1-[4-Propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 135175939
1-[3-(Difluoromethyl)-4-ethylpiperazin-1-yl]prop-2-en-1-one
CID 142482340
1-[3-(2,2-Difluoroethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 146289749
1-[4-Methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 146396314
1-[3-(Difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 147998852
1-[3-(Difluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 148667503
1-(4-Butan-2-yl-3-fluoropiperazin-1-yl)prop-2-en-1-one
CID 155474816

Frequently Asked Questions

What is the IUPAC name of 1-[4-sulfanyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-sulfanyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one (CID 146253036) is 1-[4-sulfanyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-sulfanyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-sulfanyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(S)C(C(F)(F)F)C1.
What is the InChIKey of 1-[4-sulfanyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NHQJKCXUKBNIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2OS/c1-2-7(14)12-3-4-13(15)6(5-12)8(9,10)11/h2,6,15H,1,3-5H2.
What are the key properties of 1-[4-sulfanyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
1-[4-sulfanyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 240.25 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-sulfanyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146253036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).