2-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylbutanethioamide

C9H15F3N2O2S2 — CID 114271843

IUPAC2-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylbutanethioamide
SMILESCCC(C(N)=S)S(=O)(=O)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O2S2/c1-2-7(8(13)17)18(15,16)14-4-3-6(5-14)9(10,11)12/h6-7H,2-5H2,1H3,(H2,13,17)
InChIKeyGELCPCGXPPZFTQ-UHFFFAOYSA-N
MW304.36 g/mol
LogP1.27
Rot. Bonds4

About 2-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylbutanethioamide

2-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylbutanethioamide (PubChem CID 114271843) has the molecular formula C9H15F3N2O2S2 and a molecular weight of 304.36 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylbutanethioamide.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylbutanethioamide
PubChem CID114271843
Molecular FormulaC9H15F3N2O2S2
Molecular Weight304.36 g/mol
Exact Mass304.05
IUPAC Name2-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylbutanethioamide
SMILESCCC(C(N)=S)S(=O)(=O)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O2S2/c1-2-7(8(13)17)18(15,16)14-4-3-6(5-14)9(10,11)12/h6-7H,2-5H2,1H3,(H2,13,17)
InChIKeyGELCPCGXPPZFTQ-UHFFFAOYSA-N
XLogP1.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

rac-(3R,4R)-N,N-dimethyl-4-(trifluoromethyl)pyrrolidine-3-sulfonamide
CID 100756960
4-(Trifluoromethyl)pyrrolidine-3-sulfonic acid diethylamide
CID 129876827
N-methyl-1-[(3R)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-yl]methanamine
CID 99922163
3-(Difluoromethyl)-1-propan-2-ylsulfonylpyrrolidine
CID 170176059
(4,4-Difluoropyrrolidin-3-yl)methanesulfonamide
CID 177751501
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide
CID 62887294
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanesulfonamide
CID 63090701
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-2-sulfonamide
CID 63090702
2-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanethioamide
CID 65566420
2-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]butanethioamide
CID 65567510
2-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]propanethioamide
CID 65567511
2-[Methyl(3,3,3-trifluoropropyl)sulfamoyl]butanethioamide
CID 65598109

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylbutanethioamide?
The IUPAC name of 2-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylbutanethioamide (CID 114271843) is 2-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylbutanethioamide.
What is the SMILES notation for 2-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylbutanethioamide?
The canonical SMILES for 2-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylbutanethioamide is CCC(C(N)=S)S(=O)(=O)N1CCC(C(F)(F)F)C1.
What is the InChIKey of 2-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylbutanethioamide?
The InChIKey is GELCPCGXPPZFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2S2/c1-2-7(8(13)17)18(15,16)14-4-3-6(5-14)9(10,11)12/h6-7H,2-5H2,1H3,(H2,13,17).
What are the key properties of 2-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylbutanethioamide?
2-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylbutanethioamide has a molecular weight of 304.36 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylbutanethioamide is sourced from PubChem (CID 114271843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).