3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]thiolane-3-carboxylic acid

C9H12F3NO4S — CID 103925871

IUPAC3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]thiolane-3-carboxylic acid
SMILESO=C(COCC(F)(F)F)NC1(C(=O)O)CCSC1
InChIInChI=1S/C9H12F3NO4S/c10-9(11,12)4-17-3-6(14)13-8(7(15)16)1-2-18-5-8/h1-5H2,(H,13,14)(H,15,16)
InChIKeySDERNLYEXDXHQM-UHFFFAOYSA-N
MW287.26 g/mol
LogP0.64
Rot. Bonds5

About 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]thiolane-3-carboxylic acid

3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]thiolane-3-carboxylic acid (PubChem CID 103925871) has the molecular formula C9H12F3NO4S and a molecular weight of 287.26 g/mol. Its IUPAC name is 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]thiolane-3-carboxylic acid
PubChem CID103925871
Molecular FormulaC9H12F3NO4S
Molecular Weight287.26 g/mol
Exact Mass287.04
IUPAC Name3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]thiolane-3-carboxylic acid
SMILESO=C(COCC(F)(F)F)NC1(C(=O)O)CCSC1
InChIInChI=1S/C9H12F3NO4S/c10-9(11,12)4-17-3-6(14)13-8(7(15)16)1-2-18-5-8/h1-5H2,(H,13,14)(H,15,16)
InChIKeySDERNLYEXDXHQM-UHFFFAOYSA-N
XLogP0.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]thiolane-3-carboxylic acid (CID 103925871) is 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]thiolane-3-carboxylic acid is O=C(COCC(F)(F)F)NC1(C(=O)O)CCSC1.
What is the InChIKey of 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]thiolane-3-carboxylic acid?
The InChIKey is SDERNLYEXDXHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4S/c10-9(11,12)4-17-3-6(14)13-8(7(15)16)1-2-18-5-8/h1-5H2,(H,13,14)(H,15,16).
What are the key properties of 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]thiolane-3-carboxylic acid?
3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]thiolane-3-carboxylic acid has a molecular weight of 287.26 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 103925871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).