2-[3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azetidin-3-yl]oxyacetic acid

C9H14F3NO3S — CID 102659300

IUPAC2-[3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(CCSC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO3S/c1-8(16-4-7(14)15)5-13(6-8)2-3-17-9(10,11)12/h2-6H2,1H3,(H,14,15)
InChIKeyXXRZOSRTMHXWQG-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.41
Rot. Bonds6

About 2-[3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azetidin-3-yl]oxyacetic acid

2-[3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azetidin-3-yl]oxyacetic acid (PubChem CID 102659300) has the molecular formula C9H14F3NO3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azetidin-3-yl]oxyacetic acid
PubChem CID102659300
Molecular FormulaC9H14F3NO3S
Molecular Weight273.28 g/mol
Exact Mass273.06
IUPAC Name2-[3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(CCSC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO3S/c1-8(16-4-7(14)15)5-13(6-8)2-3-17-9(10,11)12/h2-6H2,1H3,(H,14,15)
InChIKeyXXRZOSRTMHXWQG-UHFFFAOYSA-N
XLogP1.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azetidin-3-yl]oxyacetic acid (CID 102659300) is 2-[3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(CCSC(F)(F)F)C1.
What is the InChIKey of 2-[3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azetidin-3-yl]oxyacetic acid?
The InChIKey is XXRZOSRTMHXWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3S/c1-8(16-4-7(14)15)5-13(6-8)2-3-17-9(10,11)12/h2-6H2,1H3,(H,14,15).
What are the key properties of 2-[3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azetidin-3-yl]oxyacetic acid has a molecular weight of 273.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).