2-(2,2,2-trifluoroethyl)thiolane-2-carboxylic acid

C7H9F3O2S — CID 83174123

IUPAC2-(2,2,2-trifluoroethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CCCS1
InChIInChI=1S/C7H9F3O2S/c8-7(9,10)4-6(5(11)12)2-1-3-13-6/h1-4H2,(H,11,12)
InChIKeyWLTQJEIXQOHHDF-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.29
Rot. Bonds2

About 2-(2,2,2-trifluoroethyl)thiolane-2-carboxylic acid

2-(2,2,2-trifluoroethyl)thiolane-2-carboxylic acid (PubChem CID 83174123) has the molecular formula C7H9F3O2S and a molecular weight of 214.21 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)thiolane-2-carboxylic acid
PubChem CID83174123
Molecular FormulaC7H9F3O2S
Molecular Weight214.21 g/mol
Exact Mass214.03
IUPAC Name2-(2,2,2-trifluoroethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CCCS1
InChIInChI=1S/C7H9F3O2S/c8-7(9,10)4-6(5(11)12)2-1-3-13-6/h1-4H2,(H,11,12)
InChIKeyWLTQJEIXQOHHDF-UHFFFAOYSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(2,2,2-trifluoroethyl)thiolane-2-carboxylic acid (CID 83174123) is 2-(2,2,2-trifluoroethyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)thiolane-2-carboxylic acid is O=C(O)C1(CC(F)(F)F)CCCS1.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)thiolane-2-carboxylic acid?
The InChIKey is WLTQJEIXQOHHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2S/c8-7(9,10)4-6(5(11)12)2-1-3-13-6/h1-4H2,(H,11,12).
What are the key properties of 2-(2,2,2-trifluoroethyl)thiolane-2-carboxylic acid?
2-(2,2,2-trifluoroethyl)thiolane-2-carboxylic acid has a molecular weight of 214.21 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 83174123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).