1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine

C8H14F3NO3S — CID 115338117

IUPAC1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine
SMILESNC1(CCOCC(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C8H14F3NO3S/c9-8(10,11)5-15-3-1-7(12)2-4-16(13,14)6-7/h1-6,12H2
InChIKeyNDXWOEMMYFFQAM-UHFFFAOYSA-N
MW261.26 g/mol
LogP0.47
Rot. Bonds4

About 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine

1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine (PubChem CID 115338117) has the molecular formula C8H14F3NO3S and a molecular weight of 261.26 g/mol. Its IUPAC name is 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine
PubChem CID115338117
Molecular FormulaC8H14F3NO3S
Molecular Weight261.26 g/mol
Exact Mass261.06
IUPAC Name1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine
SMILESNC1(CCOCC(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C8H14F3NO3S/c9-8(10,11)5-15-3-1-7(12)2-4-16(13,14)6-7/h1-6,12H2
InChIKeyNDXWOEMMYFFQAM-UHFFFAOYSA-N
XLogP0.47
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine?
The IUPAC name of 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine (CID 115338117) is 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine is NC1(CCOCC(F)(F)F)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine?
The InChIKey is NDXWOEMMYFFQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3S/c9-8(10,11)5-15-3-1-7(12)2-4-16(13,14)6-7/h1-6,12H2.
What are the key properties of 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine?
1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine has a molecular weight of 261.26 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine is sourced from PubChem (CID 115338117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).