3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide

C10H17F3N2O2S — CID 115101257

IUPAC3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(CN2CCNCC2C(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O2S/c11-10(12,13)9-5-14-2-3-15(9)6-8-1-4-18(16,17)7-8/h8-9,14H,1-7H2
InChIKeyJDTNLYFSJRTRFJ-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.26
Rot. Bonds2

About 3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide

3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide (PubChem CID 115101257) has the molecular formula C10H17F3N2O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide
PubChem CID115101257
Molecular FormulaC10H17F3N2O2S
Molecular Weight286.32 g/mol
Exact Mass286.10
IUPAC Name3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(CN2CCNCC2C(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O2S/c11-10(12,13)9-5-14-2-3-15(9)6-8-1-4-18(16,17)7-8/h8-9,14H,1-7H2
InChIKeyJDTNLYFSJRTRFJ-UHFFFAOYSA-N
XLogP0.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide
CID 115101656
1-methyl-4-[2-[2-(trifluoromethyl)piperazin-1-yl]ethyl]piperazine
CID 115101352
1-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)piperazine
CID 115101353
3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide
CID 131900132
2-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide
CID 115101285
1-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)-1,4-diazepane
CID 115101680
1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-amine
CID 62133246
3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide
CID 117269273
3-[(5-ethyl-2-methylpiperazin-1-yl)methyl]thiolane 1,1-dioxide
CID 64947185
2-(1,1-dioxothiolan-3-yl)-N-pyrrolidin-3-ylacetamide
CID 62378969
2-[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone
CID 124735961
2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone
CID 124735960

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide (CID 115101257) is 3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(CN2CCNCC2C(F)(F)F)C1.
What is the InChIKey of 3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is JDTNLYFSJRTRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2S/c11-10(12,13)9-5-14-2-3-15(9)6-8-1-4-18(16,17)7-8/h8-9,14H,1-7H2.
What are the key properties of 3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide?
3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 286.32 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 115101257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).