3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

C12H18F5NO4S — CID 58283295

IUPAC3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESO=C(CCN1CCS(=O)(=O)CC1)OCCC(F)(F)CC(F)(F)F
InChIInChI=1S/C12H18F5NO4S/c13-11(14,9-12(15,16)17)2-6-22-10(19)1-3-18-4-7-23(20,21)8-5-18/h1-9H2
InChIKeyGXNCMNDYRFTGOB-UHFFFAOYSA-N
MW367.34 g/mol
LogP1.63
Rot. Bonds7

About 3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (PubChem CID 58283295) has the molecular formula C12H18F5NO4S and a molecular weight of 367.34 g/mol. Its IUPAC name is 3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.

Molecular Properties

Compound Name3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
PubChem CID58283295
Molecular FormulaC12H18F5NO4S
Molecular Weight367.34 g/mol
Exact Mass367.09
IUPAC Name3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESO=C(CCN1CCS(=O)(=O)CC1)OCCC(F)(F)CC(F)(F)F
InChIInChI=1S/C12H18F5NO4S/c13-11(14,9-12(15,16)17)2-6-22-10(19)1-3-18-4-7-23(20,21)8-5-18/h1-9H2
InChIKeyGXNCMNDYRFTGOB-UHFFFAOYSA-N
XLogP1.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The IUPAC name of 3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (CID 58283295) is 3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.
What is the SMILES notation for 3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The canonical SMILES for 3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is O=C(CCN1CCS(=O)(=O)CC1)OCCC(F)(F)CC(F)(F)F.
What is the InChIKey of 3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The InChIKey is GXNCMNDYRFTGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F5NO4S/c13-11(14,9-12(15,16)17)2-6-22-10(19)1-3-18-4-7-23(20,21)8-5-18/h1-9H2.
What are the key properties of 3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate has a molecular weight of 367.34 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is sourced from PubChem (CID 58283295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).