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

C10H18F3N3O2S — CID 55142509

IUPAC1,1-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-amine
SMILESNC1CS(=O)(=O)CC1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H18F3N3O2S/c11-10(12,13)7-15-1-3-16(4-2-15)9-6-19(17,18)5-8(9)14/h8-9H,1-7,14H2
InChIKeyDNSCBMSTNOICML-UHFFFAOYSA-N
MW301.33 g/mol
LogP-0.71
Rot. Bonds2

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

1,1-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-amine (PubChem CID 55142509) has the molecular formula C10H18F3N3O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is 1,1-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-amine
PubChem CID55142509
Molecular FormulaC10H18F3N3O2S
Molecular Weight301.33 g/mol
Exact Mass301.11
IUPAC Name1,1-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-amine
SMILESNC1CS(=O)(=O)CC1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H18F3N3O2S/c11-10(12,13)7-15-1-3-16(4-2-15)9-6-19(17,18)5-8(9)14/h8-9H,1-7,14H2
InChIKeyDNSCBMSTNOICML-UHFFFAOYSA-N
XLogP-0.71
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-amine?
The IUPAC name of 1,1-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-amine (CID 55142509) is 1,1-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-amine is NC1CS(=O)(=O)CC1N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1,1-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-amine?
The InChIKey is DNSCBMSTNOICML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O2S/c11-10(12,13)7-15-1-3-16(4-2-15)9-6-19(17,18)5-8(9)14/h8-9H,1-7,14H2.
What are the key properties of 1,1-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-amine?
1,1-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-amine has a molecular weight of 301.33 g/mol, XLogP of -0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-amine is sourced from PubChem (CID 55142509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).