2-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-2-carboxylic acid

C9H13F3O3S — CID 83174400

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-2-carboxylic acid
SMILESO=C(O)C1(CCOCC(F)(F)F)CCCS1
InChIInChI=1S/C9H13F3O3S/c10-9(11,12)6-15-4-3-8(7(13)14)2-1-5-16-8/h1-6H2,(H,13,14)
InChIKeyHFLYSRWVJQAAFK-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.31
Rot. Bonds5

About 2-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-2-carboxylic acid

2-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-2-carboxylic acid (PubChem CID 83174400) has the molecular formula C9H13F3O3S and a molecular weight of 258.26 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-2-carboxylic acid
PubChem CID83174400
Molecular FormulaC9H13F3O3S
Molecular Weight258.26 g/mol
Exact Mass258.05
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-2-carboxylic acid
SMILESO=C(O)C1(CCOCC(F)(F)F)CCCS1
InChIInChI=1S/C9H13F3O3S/c10-9(11,12)6-15-4-3-8(7(13)14)2-1-5-16-8/h1-6H2,(H,13,14)
InChIKeyHFLYSRWVJQAAFK-UHFFFAOYSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-2-carboxylic acid?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-2-carboxylic acid (CID 83174400) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-2-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-2-carboxylic acid?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-2-carboxylic acid is O=C(O)C1(CCOCC(F)(F)F)CCCS1.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-2-carboxylic acid?
The InChIKey is HFLYSRWVJQAAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3S/c10-9(11,12)6-15-4-3-8(7(13)14)2-1-5-16-8/h1-6H2,(H,13,14).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-2-carboxylic acid?
2-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-2-carboxylic acid has a molecular weight of 258.26 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-2-carboxylic acid is sourced from PubChem (CID 83174400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).