3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(trifluoromethyl)phenyl]propanoic acid

C14H16F3NO4S — CID 4269634

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CC(c1cccc(C(F)(F)F)c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C14H16F3NO4S/c15-14(16,17)11-3-1-2-10(8-11)12(9-13(19)20)18-4-6-23(21,22)7-5-18/h1-3,8,12H,4-7,9H2,(H,19,20)
InChIKeyOTFMGZXEKITZRM-UHFFFAOYSA-N
MW351.35 g/mol
LogP1.95
Rot. Bonds4

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(trifluoromethyl)phenyl]propanoic acid

3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 4269634) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID4269634
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CC(c1cccc(C(F)(F)F)c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C14H16F3NO4S/c15-14(16,17)11-3-1-2-10(8-11)12(9-13(19)20)18-4-6-23(21,22)7-5-18/h1-3,8,12H,4-7,9H2,(H,19,20)
InChIKeyOTFMGZXEKITZRM-UHFFFAOYSA-N
XLogP1.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(trifluoromethyl)phenyl]propanoic acid (CID 4269634) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CC(c1cccc(C(F)(F)F)c1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is OTFMGZXEKITZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c15-14(16,17)11-3-1-2-10(8-11)12(9-13(19)20)18-4-6-23(21,22)7-5-18/h1-3,8,12H,4-7,9H2,(H,19,20).
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(trifluoromethyl)phenyl]propanoic acid?
3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 351.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 4269634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).