2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2,2,2-trifluoroacetate

C8H12F3NO4S — CID 58283316

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2,2,2-trifluoroacetate
SMILESO=C(OCCN1CCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)7(13)16-4-1-12-2-5-17(14,15)6-3-12/h1-6H2
InChIKeyWHEIMNUHLSXAJE-UHFFFAOYSA-N
MW275.25 g/mol
LogP-0.18
Rot. Bonds3

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2,2,2-trifluoroacetate

2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2,2,2-trifluoroacetate (PubChem CID 58283316) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2,2,2-trifluoroacetate
PubChem CID58283316
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2,2,2-trifluoroacetate
SMILESO=C(OCCN1CCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)7(13)16-4-1-12-2-5-17(14,15)6-3-12/h1-6H2
InChIKeyWHEIMNUHLSXAJE-UHFFFAOYSA-N
XLogP-0.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2,2,2-trifluoroacetate (CID 58283316) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2,2,2-trifluoroacetate is O=C(OCCN1CCS(=O)(=O)CC1)C(F)(F)F.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2,2,2-trifluoroacetate?
The InChIKey is WHEIMNUHLSXAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c9-8(10,11)7(13)16-4-1-12-2-5-17(14,15)6-3-12/h1-6H2.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2,2,2-trifluoroacetate?
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2,2,2-trifluoroacetate has a molecular weight of 275.25 g/mol, XLogP of -0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 58283316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).