3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine

C7H13F3N2O2S — CID 65378018

IUPAC3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine
SMILESNCC1(NCC(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C7H13F3N2O2S/c8-7(9,10)4-12-6(3-11)1-2-15(13,14)5-6/h12H,1-5,11H2
InChIKeyTXQDAZCKGUGKPV-UHFFFAOYSA-N
MW246.25 g/mol
LogP-0.35
Rot. Bonds3

About 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine

3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine (PubChem CID 65378018) has the molecular formula C7H13F3N2O2S and a molecular weight of 246.25 g/mol. Its IUPAC name is 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine
PubChem CID65378018
Molecular FormulaC7H13F3N2O2S
Molecular Weight246.25 g/mol
Exact Mass246.06
IUPAC Name3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine
SMILESNCC1(NCC(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C7H13F3N2O2S/c8-7(9,10)4-12-6(3-11)1-2-15(13,14)5-6/h12H,1-5,11H2
InChIKeyTXQDAZCKGUGKPV-UHFFFAOYSA-N
XLogP-0.35
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine?
The IUPAC name of 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine (CID 65378018) is 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine?
The canonical SMILES for 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine is NCC1(NCC(F)(F)F)CCS(=O)(=O)C1.
What is the InChIKey of 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine?
The InChIKey is TXQDAZCKGUGKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O2S/c8-7(9,10)4-12-6(3-11)1-2-15(13,14)5-6/h12H,1-5,11H2.
What are the key properties of 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine?
3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine has a molecular weight of 246.25 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine is sourced from PubChem (CID 65378018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).