2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3,3,3-trifluoropropanoate

C9H14F3NO4S — CID 58283231

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)OCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)7-8(14)17-4-1-13-2-5-18(15,16)6-3-13/h1-7H2
InChIKeyXPHPRSYIMXQFKH-UHFFFAOYSA-N
MW289.27 g/mol
LogP0.21
Rot. Bonds4

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3,3,3-trifluoropropanoate

2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3,3,3-trifluoropropanoate (PubChem CID 58283231) has the molecular formula C9H14F3NO4S and a molecular weight of 289.27 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3,3,3-trifluoropropanoate
PubChem CID58283231
Molecular FormulaC9H14F3NO4S
Molecular Weight289.27 g/mol
Exact Mass289.06
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)OCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)7-8(14)17-4-1-13-2-5-18(15,16)6-3-13/h1-7H2
InChIKeyXPHPRSYIMXQFKH-UHFFFAOYSA-N
XLogP0.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3,3,3-trifluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283094
3,3,4,4,4-Pentafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283140
2,2,2-Trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283276
3,3,3-Trifluoropropyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283305
2-(1,1-Dioxo-1,4-thiazinan-4-yl)ethyl 2,2,2-trifluoroacetate
CID 58283316
2,2,3,3,4,4,4-Heptafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 88935345
2,2,3,3,3-Pentafluoropropyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 88935346
1,1-Difluoro-2-(2-thiomorpholin-4-ylacetyl)oxyethanesulfonic acid
CID 117633320
3-Morpholin-4-yl-2-(3,3,3-trifluoropropanoyloxy)propane-1-sulfonic acid
CID 129055388
[2-(1,1-Dioxo-1,4-thiazinan-4-yl)acetyl] 2,2,2-trifluoroacetate
CID 132229292
3-Morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate
CID 153475367
[3-(1,1-Dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-yl] acetate
CID 164069043

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3,3,3-trifluoropropanoate?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3,3,3-trifluoropropanoate (CID 58283231) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3,3,3-trifluoropropanoate.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3,3,3-trifluoropropanoate?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3,3,3-trifluoropropanoate is O=C(CC(F)(F)F)OCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3,3,3-trifluoropropanoate?
The InChIKey is XPHPRSYIMXQFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c10-9(11,12)7-8(14)17-4-1-13-2-5-18(15,16)6-3-13/h1-7H2.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3,3,3-trifluoropropanoate?
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3,3,3-trifluoropropanoate has a molecular weight of 289.27 g/mol, XLogP of 0.21, 4 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 3,3,3-trifluoropropanoate is sourced from PubChem (CID 58283231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).