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

C6H10F3NO2S — CID 24700035

IUPAC1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine
SMILESO=S1(=O)CCC(NCC(F)(F)F)C1
InChIInChI=1S/C6H10F3NO2S/c7-6(8,9)4-10-5-1-2-13(11,12)3-5/h5,10H,1-4H2
InChIKeyOHPVBROYVDTLCI-UHFFFAOYSA-N
MW217.21 g/mol
LogP0.33
Rot. Bonds2

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

1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine (PubChem CID 24700035) has the molecular formula C6H10F3NO2S and a molecular weight of 217.21 g/mol. Its IUPAC name is 1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine
PubChem CID24700035
Molecular FormulaC6H10F3NO2S
Molecular Weight217.21 g/mol
Exact Mass217.04
IUPAC Name1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine
SMILESO=S1(=O)CCC(NCC(F)(F)F)C1
InChIInChI=1S/C6H10F3NO2S/c7-6(8,9)4-10-5-1-2-13(11,12)3-5/h5,10H,1-4H2
InChIKeyOHPVBROYVDTLCI-UHFFFAOYSA-N
XLogP0.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine (CID 24700035) is 1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine is O=S1(=O)CCC(NCC(F)(F)F)C1.
What is the InChIKey of 1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine?
The InChIKey is OHPVBROYVDTLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2S/c7-6(8,9)4-10-5-1-2-13(11,12)3-5/h5,10H,1-4H2.
What are the key properties of 1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine?
1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine has a molecular weight of 217.21 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine is sourced from PubChem (CID 24700035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).