1-(thian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H16F3NO2S — CID 65061067

IUPAC1-(thian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(C2CCCSC2)C1
InChIInChI=1S/C11H16F3NO2S/c12-11(13,14)10(9(16)17)3-4-15(7-10)8-2-1-5-18-6-8/h8H,1-7H2,(H,16,17)
InChIKeyWFUWEAXPRUZVIL-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.22
Rot. Bonds2

About 1-(thian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(thian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65061067) has the molecular formula C11H16F3NO2S and a molecular weight of 283.31 g/mol. Its IUPAC name is 1-(thian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(thian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65061067
Molecular FormulaC11H16F3NO2S
Molecular Weight283.31 g/mol
Exact Mass283.09
IUPAC Name1-(thian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(C2CCCSC2)C1
InChIInChI=1S/C11H16F3NO2S/c12-11(13,14)10(9(16)17)3-4-15(7-10)8-2-1-5-18-6-8/h8H,1-7H2,(H,16,17)
InChIKeyWFUWEAXPRUZVIL-UHFFFAOYSA-N
XLogP2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(thian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(thian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(thian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65061067) is 1-(thian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(thian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(thian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(C2CCCSC2)C1.
What is the InChIKey of 1-(thian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WFUWEAXPRUZVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2S/c12-11(13,14)10(9(16)17)3-4-15(7-10)8-2-1-5-18-6-8/h8H,1-7H2,(H,16,17).
What are the key properties of 1-(thian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(thian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 283.31 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65061067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).