2-[[1,1-dioxo-3-(trifluoromethyl)thietan-3-yl]amino]acetic acid

C6H8F3NO4S — CID 162787585

IUPAC2-[[1,1-dioxo-3-(trifluoromethyl)thietan-3-yl]amino]acetic acid
SMILESO=C(O)CNC1(C(F)(F)F)CS(=O)(=O)C1
InChIInChI=1S/C6H8F3NO4S/c7-6(8,9)5(10-1-4(11)12)2-15(13,14)3-5/h10H,1-3H2,(H,11,12)
InChIKeySKWNQFKEFBWGGF-UHFFFAOYSA-N
MW247.19 g/mol
LogP-0.61
Rot. Bonds3

About 2-[[1,1-dioxo-3-(trifluoromethyl)thietan-3-yl]amino]acetic acid

2-[[1,1-dioxo-3-(trifluoromethyl)thietan-3-yl]amino]acetic acid (PubChem CID 162787585) has the molecular formula C6H8F3NO4S and a molecular weight of 247.19 g/mol. Its IUPAC name is 2-[[1,1-dioxo-3-(trifluoromethyl)thietan-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1,1-dioxo-3-(trifluoromethyl)thietan-3-yl]amino]acetic acid
PubChem CID162787585
Molecular FormulaC6H8F3NO4S
Molecular Weight247.19 g/mol
Exact Mass247.01
IUPAC Name2-[[1,1-dioxo-3-(trifluoromethyl)thietan-3-yl]amino]acetic acid
SMILESO=C(O)CNC1(C(F)(F)F)CS(=O)(=O)C1
InChIInChI=1S/C6H8F3NO4S/c7-6(8,9)5(10-1-4(11)12)2-15(13,14)3-5/h10H,1-3H2,(H,11,12)
InChIKeySKWNQFKEFBWGGF-UHFFFAOYSA-N
XLogP-0.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.19
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,1-dioxo-3-(trifluoromethyl)thietan-3-yl]amino]acetic acid?
The IUPAC name of 2-[[1,1-dioxo-3-(trifluoromethyl)thietan-3-yl]amino]acetic acid (CID 162787585) is 2-[[1,1-dioxo-3-(trifluoromethyl)thietan-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1,1-dioxo-3-(trifluoromethyl)thietan-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[1,1-dioxo-3-(trifluoromethyl)thietan-3-yl]amino]acetic acid is O=C(O)CNC1(C(F)(F)F)CS(=O)(=O)C1.
What is the InChIKey of 2-[[1,1-dioxo-3-(trifluoromethyl)thietan-3-yl]amino]acetic acid?
The InChIKey is SKWNQFKEFBWGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO4S/c7-6(8,9)5(10-1-4(11)12)2-15(13,14)3-5/h10H,1-3H2,(H,11,12).
What are the key properties of 2-[[1,1-dioxo-3-(trifluoromethyl)thietan-3-yl]amino]acetic acid?
2-[[1,1-dioxo-3-(trifluoromethyl)thietan-3-yl]amino]acetic acid has a molecular weight of 247.19 g/mol, XLogP of -0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,1-dioxo-3-(trifluoromethyl)thietan-3-yl]amino]acetic acid is sourced from PubChem (CID 162787585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).