2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid

C8H12F3NO4S — CID 79801554

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C(=O)O)(N1CCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c1-7(6(13)14,8(9,10)11)12-2-4-17(15,16)5-3-12/h2-5H2,1H3,(H,13,14)
InChIKeyNRULLBXQVUKOHJ-UHFFFAOYSA-N
MW275.25 g/mol
LogP0.12
Rot. Bonds2

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid

2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79801554) 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)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79801554
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C(=O)O)(N1CCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c1-7(6(13)14,8(9,10)11)12-2-4-17(15,16)5-3-12/h2-5H2,1H3,(H,13,14)
InChIKeyNRULLBXQVUKOHJ-UHFFFAOYSA-N
XLogP0.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79801554) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid is CC(C(=O)O)(N1CCS(=O)(=O)CC1)C(F)(F)F.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is NRULLBXQVUKOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c1-7(6(13)14,8(9,10)11)12-2-4-17(15,16)5-3-12/h2-5H2,1H3,(H,13,14).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 275.25 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79801554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).