1-(5,5-dimethylthian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H20F3NO2S — CID 79947137

IUPAC1-(5,5-dimethylthian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C)CSCC(N2CCC(C(=O)O)(C(F)(F)F)C2)C1
InChIInChI=1S/C13H20F3NO2S/c1-11(2)5-9(6-20-8-11)17-4-3-12(7-17,10(18)19)13(14,15)16/h9H,3-8H2,1-2H3,(H,18,19)
InChIKeyOPNPNRGEFCZQTI-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.86
Rot. Bonds2

About 1-(5,5-dimethylthian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(5,5-dimethylthian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 79947137) has the molecular formula C13H20F3NO2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-(5,5-dimethylthian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5,5-dimethylthian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID79947137
Molecular FormulaC13H20F3NO2S
Molecular Weight311.37 g/mol
Exact Mass311.12
IUPAC Name1-(5,5-dimethylthian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C)CSCC(N2CCC(C(=O)O)(C(F)(F)F)C2)C1
InChIInChI=1S/C13H20F3NO2S/c1-11(2)5-9(6-20-8-11)17-4-3-12(7-17,10(18)19)13(14,15)16/h9H,3-8H2,1-2H3,(H,18,19)
InChIKeyOPNPNRGEFCZQTI-UHFFFAOYSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylthian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5,5-dimethylthian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 79947137) is 1-(5,5-dimethylthian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5,5-dimethylthian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5,5-dimethylthian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC1(C)CSCC(N2CCC(C(=O)O)(C(F)(F)F)C2)C1.
What is the InChIKey of 1-(5,5-dimethylthian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OPNPNRGEFCZQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2S/c1-11(2)5-9(6-20-8-11)17-4-3-12(7-17,10(18)19)13(14,15)16/h9H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 1-(5,5-dimethylthian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(5,5-dimethylthian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 311.37 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylthian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79947137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).