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

C7H10F2O2S — CID 83174225

IUPAC2-(2,2-difluoroethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CC(F)F)CCCS1
InChIInChI=1S/C7H10F2O2S/c8-5(9)4-7(6(10)11)2-1-3-12-7/h5H,1-4H2,(H,10,11)
InChIKeyKOARKKYABLTOEP-UHFFFAOYSA-N
MW196.22 g/mol
LogP1.99
Rot. Bonds3

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

2-(2,2-difluoroethyl)thiolane-2-carboxylic acid (PubChem CID 83174225) has the molecular formula C7H10F2O2S and a molecular weight of 196.22 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)thiolane-2-carboxylic acid
PubChem CID83174225
Molecular FormulaC7H10F2O2S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name2-(2,2-difluoroethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CC(F)F)CCCS1
InChIInChI=1S/C7H10F2O2S/c8-5(9)4-7(6(10)11)2-1-3-12-7/h5H,1-4H2,(H,10,11)
InChIKeyKOARKKYABLTOEP-UHFFFAOYSA-N
XLogP1.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(2,2-difluoroethyl)thiolane-2-carboxylic acid (CID 83174225) is 2-(2,2-difluoroethyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(2,2-difluoroethyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(2,2-difluoroethyl)thiolane-2-carboxylic acid is O=C(O)C1(CC(F)F)CCCS1.
What is the InChIKey of 2-(2,2-difluoroethyl)thiolane-2-carboxylic acid?
The InChIKey is KOARKKYABLTOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2S/c8-5(9)4-7(6(10)11)2-1-3-12-7/h5H,1-4H2,(H,10,11).
What are the key properties of 2-(2,2-difluoroethyl)thiolane-2-carboxylic acid?
2-(2,2-difluoroethyl)thiolane-2-carboxylic acid has a molecular weight of 196.22 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 83174225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).