2-[[(1,1-dioxothian-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid

C9H14F3NO4S — CID 103239274

IUPAC2-[[(1,1-dioxothian-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNC1CCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)7(8(14)15)5-13-6-1-3-18(16,17)4-2-6/h6-7,13H,1-5H2,(H,14,15)
InChIKeyLYBJXAAJUCPDRY-UHFFFAOYSA-N
MW289.27 g/mol
LogP0.42
Rot. Bonds4

About 2-[[(1,1-dioxothian-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid

2-[[(1,1-dioxothian-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103239274) has the molecular formula C9H14F3NO4S and a molecular weight of 289.27 g/mol. Its IUPAC name is 2-[[(1,1-dioxothian-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[(1,1-dioxothian-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103239274
Molecular FormulaC9H14F3NO4S
Molecular Weight289.27 g/mol
Exact Mass289.06
IUPAC Name2-[[(1,1-dioxothian-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNC1CCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)7(8(14)15)5-13-6-1-3-18(16,17)4-2-6/h6-7,13H,1-5H2,(H,14,15)
InChIKeyLYBJXAAJUCPDRY-UHFFFAOYSA-N
XLogP0.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothian-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[(1,1-dioxothian-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid (CID 103239274) is 2-[[(1,1-dioxothian-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[(1,1-dioxothian-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[(1,1-dioxothian-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid is O=C(O)C(CNC1CCS(=O)(=O)CC1)C(F)(F)F.
What is the InChIKey of 2-[[(1,1-dioxothian-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is LYBJXAAJUCPDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c10-9(11,12)7(8(14)15)5-13-6-1-3-18(16,17)4-2-6/h6-7,13H,1-5H2,(H,14,15).
What are the key properties of 2-[[(1,1-dioxothian-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[(1,1-dioxothian-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 289.27 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothian-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103239274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).