3-(2-propylpyrrolidin-2-yl)thiane 1,1-dioxide

C12H23NO2S — CID 57306633

IUPAC3-(2-propylpyrrolidin-2-yl)thiane 1,1-dioxide
SMILESCCCC1(C2CCCS(=O)(=O)C2)CCCN1
InChIInChI=1S/C12H23NO2S/c1-2-6-12(7-4-8-13-12)11-5-3-9-16(14,15)10-11/h11,13H,2-10H2,1H3
InChIKeyTYQMWRYIFKWMGN-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.73
Rot. Bonds3

About 3-(2-propylpyrrolidin-2-yl)thiane 1,1-dioxide

3-(2-propylpyrrolidin-2-yl)thiane 1,1-dioxide (PubChem CID 57306633) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 3-(2-propylpyrrolidin-2-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name3-(2-propylpyrrolidin-2-yl)thiane 1,1-dioxide
PubChem CID57306633
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name3-(2-propylpyrrolidin-2-yl)thiane 1,1-dioxide
SMILESCCCC1(C2CCCS(=O)(=O)C2)CCCN1
InChIInChI=1S/C12H23NO2S/c1-2-6-12(7-4-8-13-12)11-5-3-9-16(14,15)10-11/h11,13H,2-10H2,1H3
InChIKeyTYQMWRYIFKWMGN-UHFFFAOYSA-N
XLogP1.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-propylpyrrolidin-2-yl)thiane 1,1-dioxide?
The IUPAC name of 3-(2-propylpyrrolidin-2-yl)thiane 1,1-dioxide (CID 57306633) is 3-(2-propylpyrrolidin-2-yl)thiane 1,1-dioxide.
What is the SMILES notation for 3-(2-propylpyrrolidin-2-yl)thiane 1,1-dioxide?
The canonical SMILES for 3-(2-propylpyrrolidin-2-yl)thiane 1,1-dioxide is CCCC1(C2CCCS(=O)(=O)C2)CCCN1.
What is the InChIKey of 3-(2-propylpyrrolidin-2-yl)thiane 1,1-dioxide?
The InChIKey is TYQMWRYIFKWMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-2-6-12(7-4-8-13-12)11-5-3-9-16(14,15)10-11/h11,13H,2-10H2,1H3.
What are the key properties of 3-(2-propylpyrrolidin-2-yl)thiane 1,1-dioxide?
3-(2-propylpyrrolidin-2-yl)thiane 1,1-dioxide has a molecular weight of 245.39 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propylpyrrolidin-2-yl)thiane 1,1-dioxide is sourced from PubChem (CID 57306633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).