2-(3,3-difluoropyrrolidin-1-yl)sulfonylethanethioamide

C6H10F2N2O2S2 — CID 130664274

IUPAC2-(3,3-difluoropyrrolidin-1-yl)sulfonylethanethioamide
SMILESNC(=S)CS(=O)(=O)N1CCC(F)(F)C1
InChIInChI=1S/C6H10F2N2O2S2/c7-6(8)1-2-10(4-6)14(11,12)3-5(9)13/h1-4H2,(H2,9,13)
InChIKeyQHIUMZZQMUGGCU-UHFFFAOYSA-N
MW244.29 g/mol
LogP-0.06
Rot. Bonds3

About 2-(3,3-difluoropyrrolidin-1-yl)sulfonylethanethioamide

2-(3,3-difluoropyrrolidin-1-yl)sulfonylethanethioamide (PubChem CID 130664274) has the molecular formula C6H10F2N2O2S2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)sulfonylethanethioamide.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)sulfonylethanethioamide
PubChem CID130664274
Molecular FormulaC6H10F2N2O2S2
Molecular Weight244.29 g/mol
Exact Mass244.02
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)sulfonylethanethioamide
SMILESNC(=S)CS(=O)(=O)N1CCC(F)(F)C1
InChIInChI=1S/C6H10F2N2O2S2/c7-6(8)1-2-10(4-6)14(11,12)3-5(9)13/h1-4H2,(H2,9,13)
InChIKeyQHIUMZZQMUGGCU-UHFFFAOYSA-N
XLogP-0.06
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.06
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

2-(3,3-difluoropyrrolidin-1-yl)-N-methylethanesulfonamide
CID 137956257
2-(3,3-Difluoropyrrolidin-1-yl)sulfonylethanamine
CID 131187813
2,4-Difluoropyrrolidine-3-sulfonamide
CID 175428758
3-(1,1-Dioxo-1,2-thiazolidin-2-yl)-4,4,4-trifluorobutan-1-amine
CID 43753249
N-(3,3,3-trifluoropropyl)pyrrolidine-3-sulfonamide
CID 65418544
N-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-3-sulfonamide
CID 65421140
N-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-3-sulfonamide
CID 65422430
N-(2,2,2-trifluoroethyl)pyrrolidine-3-sulfonamide
CID 65422635
N-methyl-N-(3,3,3-trifluoropropyl)pyrrolidine-3-sulfonamide
CID 65545374
2-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanethioamide
CID 65566420
2-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]propanethioamide
CID 65566421
2-[Methyl(2,2,2-trifluoroethyl)sulfamoyl]butanethioamide
CID 65566596

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)sulfonylethanethioamide?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)sulfonylethanethioamide (CID 130664274) is 2-(3,3-difluoropyrrolidin-1-yl)sulfonylethanethioamide.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)sulfonylethanethioamide?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)sulfonylethanethioamide is NC(=S)CS(=O)(=O)N1CCC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)sulfonylethanethioamide?
The InChIKey is QHIUMZZQMUGGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2N2O2S2/c7-6(8)1-2-10(4-6)14(11,12)3-5(9)13/h1-4H2,(H2,9,13).
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)sulfonylethanethioamide?
2-(3,3-difluoropyrrolidin-1-yl)sulfonylethanethioamide has a molecular weight of 244.29 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)sulfonylethanethioamide is sourced from PubChem (CID 130664274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).