4-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide

C10H17F3N2O2S — CID 115101250

IUPAC4-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCNCC2C(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O2S/c11-10(12,13)9-7-14-3-4-15(9)8-1-5-18(16,17)6-2-8/h8-9,14H,1-7H2
InChIKeyAENPANLQMPOTAI-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.40
Rot. Bonds1

About 4-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide

4-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide (PubChem CID 115101250) has the molecular formula C10H17F3N2O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide
PubChem CID115101250
Molecular FormulaC10H17F3N2O2S
Molecular Weight286.32 g/mol
Exact Mass286.10
IUPAC Name4-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCNCC2C(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O2S/c11-10(12,13)9-7-14-3-4-15(9)8-1-5-18(16,17)6-2-8/h8-9,14H,1-7H2
InChIKeyAENPANLQMPOTAI-UHFFFAOYSA-N
XLogP0.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Piperazin-1-yl)-1lambda6-thiane-1,1-dione dihydrochloride
CID 56773490
1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)piperazine
CID 46785848
4-(1,1-Dioxo-1,4-thiazinan-4-yl)-5-fluoropiperidin-3-amine
CID 123302264
4-(1,1-Dioxo-1,4-thiazinan-4-yl)-5-fluoro-1-pentylpiperidin-3-amine
CID 156092361
2-[(3R)-5,5-difluoropiperidin-3-yl]thiazinane 1,1-dioxide
CID 171523827
1-(1,1-Dioxothian-4-yl)-3-fluoropiperidin-4-amine
CID 176013970
2-(1,1-Dioxo-1,4-thiazinan-4-yl)-3,3,3-trifluoropropan-1-amine
CID 43752746
N-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43757115
N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43778677
N-(3-methylsulfonylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 54905511
1,1-Dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-amine
CID 55142509
[1,1-Dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-4-yl]methanamine
CID 61562893

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide (CID 115101250) is 4-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide is O=S1(=O)CCC(N2CCNCC2C(F)(F)F)CC1.
What is the InChIKey of 4-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide?
The InChIKey is AENPANLQMPOTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2S/c11-10(12,13)9-7-14-3-4-15(9)8-1-5-18(16,17)6-2-8/h8-9,14H,1-7H2.
What are the key properties of 4-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide?
4-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide has a molecular weight of 286.32 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 115101250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).