1,1-dioxo-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]thiolan-3-amine

C12H22F3N3O2S — CID 62575075

IUPAC1,1-dioxo-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]thiolan-3-amine
SMILESO=S1(=O)CCC(NCCN2CCN(CC(F)(F)F)CC2)C1
InChIInChI=1S/C12H22F3N3O2S/c13-12(14,15)10-18-6-4-17(5-7-18)3-2-16-11-1-8-21(19,20)9-11/h11,16H,1-10H2
InChIKeyILHVZLCJULZBNH-UHFFFAOYSA-N
MW329.39 g/mol
LogP-0.06
Rot. Bonds5

About 1,1-dioxo-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]thiolan-3-amine

1,1-dioxo-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]thiolan-3-amine (PubChem CID 62575075) has the molecular formula C12H22F3N3O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is 1,1-dioxo-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]thiolan-3-amine
PubChem CID62575075
Molecular FormulaC12H22F3N3O2S
Molecular Weight329.39 g/mol
Exact Mass329.14
IUPAC Name1,1-dioxo-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]thiolan-3-amine
SMILESO=S1(=O)CCC(NCCN2CCN(CC(F)(F)F)CC2)C1
InChIInChI=1S/C12H22F3N3O2S/c13-12(14,15)10-18-6-4-17(5-7-18)3-2-16-11-1-8-21(19,20)9-11/h11,16H,1-10H2
InChIKeyILHVZLCJULZBNH-UHFFFAOYSA-N
XLogP-0.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]thiolan-3-amine (CID 62575075) is 1,1-dioxo-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]thiolan-3-amine is O=S1(=O)CCC(NCCN2CCN(CC(F)(F)F)CC2)C1.
What is the InChIKey of 1,1-dioxo-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]thiolan-3-amine?
The InChIKey is ILHVZLCJULZBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2S/c13-12(14,15)10-18-6-4-17(5-7-18)3-2-16-11-1-8-21(19,20)9-11/h11,16H,1-10H2.
What are the key properties of 1,1-dioxo-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]thiolan-3-amine?
1,1-dioxo-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]thiolan-3-amine has a molecular weight of 329.39 g/mol, XLogP of -0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]thiolan-3-amine is sourced from PubChem (CID 62575075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).