3-(4,4,4-trifluorobutylsulfonylamino)butanethioamide

C8H15F3N2O2S2 — CID 83059977

IUPAC3-(4,4,4-trifluorobutylsulfonylamino)butanethioamide
SMILESCC(CC(N)=S)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2S2/c1-6(5-7(12)16)13-17(14,15)4-2-3-8(9,10)11/h6,13H,2-5H2,1H3,(H2,12,16)
InChIKeySTJGTBPERFJFDE-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.31
Rot. Bonds7

About 3-(4,4,4-trifluorobutylsulfonylamino)butanethioamide

3-(4,4,4-trifluorobutylsulfonylamino)butanethioamide (PubChem CID 83059977) has the molecular formula C8H15F3N2O2S2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutylsulfonylamino)butanethioamide.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutylsulfonylamino)butanethioamide
PubChem CID83059977
Molecular FormulaC8H15F3N2O2S2
Molecular Weight292.35 g/mol
Exact Mass292.05
IUPAC Name3-(4,4,4-trifluorobutylsulfonylamino)butanethioamide
SMILESCC(CC(N)=S)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2S2/c1-6(5-7(12)16)13-17(14,15)4-2-3-8(9,10)11/h6,13H,2-5H2,1H3,(H2,12,16)
InChIKeySTJGTBPERFJFDE-UHFFFAOYSA-N
XLogP1.31
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutylsulfonylamino)butanethioamide?
The IUPAC name of 3-(4,4,4-trifluorobutylsulfonylamino)butanethioamide (CID 83059977) is 3-(4,4,4-trifluorobutylsulfonylamino)butanethioamide.
What is the SMILES notation for 3-(4,4,4-trifluorobutylsulfonylamino)butanethioamide?
The canonical SMILES for 3-(4,4,4-trifluorobutylsulfonylamino)butanethioamide is CC(CC(N)=S)NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluorobutylsulfonylamino)butanethioamide?
The InChIKey is STJGTBPERFJFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2S2/c1-6(5-7(12)16)13-17(14,15)4-2-3-8(9,10)11/h6,13H,2-5H2,1H3,(H2,12,16).
What are the key properties of 3-(4,4,4-trifluorobutylsulfonylamino)butanethioamide?
3-(4,4,4-trifluorobutylsulfonylamino)butanethioamide has a molecular weight of 292.35 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutylsulfonylamino)butanethioamide is sourced from PubChem (CID 83059977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).