2,2,2-trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

C9H14F3NO4S — CID 58283276

IUPAC2,2,2-trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESO=C(CCN1CCS(=O)(=O)CC1)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)7-17-8(14)1-2-13-3-5-18(15,16)6-4-13/h1-7H2
InChIKeyJOWMNIOHUHRRNY-UHFFFAOYSA-N
MW289.27 g/mol
LogP0.21
Rot. Bonds4

About 2,2,2-trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

2,2,2-trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (PubChem CID 58283276) has the molecular formula C9H14F3NO4S and a molecular weight of 289.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
PubChem CID58283276
Molecular FormulaC9H14F3NO4S
Molecular Weight289.27 g/mol
Exact Mass289.06
IUPAC Name2,2,2-trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESO=C(CCN1CCS(=O)(=O)CC1)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)7-17-8(14)1-2-13-3-5-18(15,16)6-4-13/h1-7H2
InChIKeyJOWMNIOHUHRRNY-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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (CID 58283276) is 2,2,2-trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is O=C(CCN1CCS(=O)(=O)CC1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The InChIKey is JOWMNIOHUHRRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c10-9(11,12)7-17-8(14)1-2-13-3-5-18(15,16)6-4-13/h1-7H2.
What are the key properties of 2,2,2-trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
2,2,2-trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate 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 2,2,2-trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is sourced from PubChem (CID 58283276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).