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

C6H10F3NO3S — CID 82711354

IUPAC1,1-dioxo-N-(2,2,2-trifluoroethoxy)thiolan-3-amine
SMILESO=S1(=O)CCC(NOCC(F)(F)F)C1
InChIInChI=1S/C6H10F3NO3S/c7-6(8,9)4-13-10-5-1-2-14(11,12)3-5/h5,10H,1-4H2
InChIKeyDDPDADFOBKNRJQ-UHFFFAOYSA-N
MW233.21 g/mol
LogP0.26
Rot. Bonds3

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

1,1-dioxo-N-(2,2,2-trifluoroethoxy)thiolan-3-amine (PubChem CID 82711354) has the molecular formula C6H10F3NO3S and a molecular weight of 233.21 g/mol. Its IUPAC name is 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(2,2,2-trifluoroethoxy)thiolan-3-amine
PubChem CID82711354
Molecular FormulaC6H10F3NO3S
Molecular Weight233.21 g/mol
Exact Mass233.03
IUPAC Name1,1-dioxo-N-(2,2,2-trifluoroethoxy)thiolan-3-amine
SMILESO=S1(=O)CCC(NOCC(F)(F)F)C1
InChIInChI=1S/C6H10F3NO3S/c7-6(8,9)4-13-10-5-1-2-14(11,12)3-5/h5,10H,1-4H2
InChIKeyDDPDADFOBKNRJQ-UHFFFAOYSA-N
XLogP0.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thiolan-3-amine (CID 82711354) is 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thiolan-3-amine is O=S1(=O)CCC(NOCC(F)(F)F)C1.
What is the InChIKey of 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thiolan-3-amine?
The InChIKey is DDPDADFOBKNRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO3S/c7-6(8,9)4-13-10-5-1-2-14(11,12)3-5/h5,10H,1-4H2.
What are the key properties of 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thiolan-3-amine?
1,1-dioxo-N-(2,2,2-trifluoroethoxy)thiolan-3-amine has a molecular weight of 233.21 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thiolan-3-amine is sourced from PubChem (CID 82711354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).