4-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxylic acid

C8H12F3NO3S — CID 116616772

IUPAC4-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(CCSC(F)(F)F)CCO1
InChIInChI=1S/C8H12F3NO3S/c9-8(10,11)16-4-2-12-1-3-15-6(5-12)7(13)14/h6H,1-5H2,(H,13,14)
InChIKeyYFKMHSOXRFKMLG-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.02
Rot. Bonds4

About 4-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxylic acid

4-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxylic acid (PubChem CID 116616772) has the molecular formula C8H12F3NO3S and a molecular weight of 259.25 g/mol. Its IUPAC name is 4-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxylic acid
PubChem CID116616772
Molecular FormulaC8H12F3NO3S
Molecular Weight259.25 g/mol
Exact Mass259.05
IUPAC Name4-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(CCSC(F)(F)F)CCO1
InChIInChI=1S/C8H12F3NO3S/c9-8(10,11)16-4-2-12-1-3-15-6(5-12)7(13)14/h6H,1-5H2,(H,13,14)
InChIKeyYFKMHSOXRFKMLG-UHFFFAOYSA-N
XLogP1.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxylic acid (CID 116616772) is 4-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxylic acid is O=C(O)C1CN(CCSC(F)(F)F)CCO1.
What is the InChIKey of 4-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxylic acid?
The InChIKey is YFKMHSOXRFKMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3S/c9-8(10,11)16-4-2-12-1-3-15-6(5-12)7(13)14/h6H,1-5H2,(H,13,14).
What are the key properties of 4-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxylic acid?
4-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxylic acid has a molecular weight of 259.25 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethylsulfanyl)ethyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 116616772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).