2-(pyrrolidin-3-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidine 1,1-dioxide

C9H16F3N3O2S — CID 84814050

IUPAC2-(pyrrolidin-3-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidine 1,1-dioxide
SMILESO=S1(=O)N(CC2CCNC2)CCN1CC(F)(F)F
InChIInChI=1S/C9H16F3N3O2S/c10-9(11,12)7-15-4-3-14(18(15,16)17)6-8-1-2-13-5-8/h8,13H,1-7H2
InChIKeyXUDDMXQLGBXYSN-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.02
Rot. Bonds3

About 2-(pyrrolidin-3-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidine 1,1-dioxide

2-(pyrrolidin-3-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidine 1,1-dioxide (PubChem CID 84814050) has the molecular formula C9H16F3N3O2S and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-(pyrrolidin-3-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-(pyrrolidin-3-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidine 1,1-dioxide
PubChem CID84814050
Molecular FormulaC9H16F3N3O2S
Molecular Weight287.31 g/mol
Exact Mass287.09
IUPAC Name2-(pyrrolidin-3-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidine 1,1-dioxide
SMILESO=S1(=O)N(CC2CCNC2)CCN1CC(F)(F)F
InChIInChI=1S/C9H16F3N3O2S/c10-9(11,12)7-15-4-3-14(18(15,16)17)6-8-1-2-13-5-8/h8,13H,1-7H2
InChIKeyXUDDMXQLGBXYSN-UHFFFAOYSA-N
XLogP0.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-3-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidine 1,1-dioxide?
The IUPAC name of 2-(pyrrolidin-3-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidine 1,1-dioxide (CID 84814050) is 2-(pyrrolidin-3-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidine 1,1-dioxide.
What is the SMILES notation for 2-(pyrrolidin-3-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidine 1,1-dioxide?
The canonical SMILES for 2-(pyrrolidin-3-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidine 1,1-dioxide is O=S1(=O)N(CC2CCNC2)CCN1CC(F)(F)F.
What is the InChIKey of 2-(pyrrolidin-3-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidine 1,1-dioxide?
The InChIKey is XUDDMXQLGBXYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2S/c10-9(11,12)7-15-4-3-14(18(15,16)17)6-8-1-2-13-5-8/h8,13H,1-7H2.
What are the key properties of 2-(pyrrolidin-3-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidine 1,1-dioxide?
2-(pyrrolidin-3-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidine 1,1-dioxide has a molecular weight of 287.31 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-3-ylmethyl)-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidine 1,1-dioxide is sourced from PubChem (CID 84814050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).