2-(5,5,5-trifluoropentylsulfamoyl)ethanethioamide

C7H13F3N2O2S2 — CID 115519865

IUPAC2-(5,5,5-trifluoropentylsulfamoyl)ethanethioamide
SMILESNC(=S)CS(=O)(=O)NCCCCC(F)(F)F
InChIInChI=1S/C7H13F3N2O2S2/c8-7(9,10)3-1-2-4-12-16(13,14)5-6(11)15/h12H,1-5H2,(H2,11,15)
InChIKeyUJEUAYFCXWDEBA-UHFFFAOYSA-N
MW278.32 g/mol
LogP0.92
Rot. Bonds7

About 2-(5,5,5-trifluoropentylsulfamoyl)ethanethioamide

2-(5,5,5-trifluoropentylsulfamoyl)ethanethioamide (PubChem CID 115519865) has the molecular formula C7H13F3N2O2S2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-(5,5,5-trifluoropentylsulfamoyl)ethanethioamide.

Molecular Properties

Compound Name2-(5,5,5-trifluoropentylsulfamoyl)ethanethioamide
PubChem CID115519865
Molecular FormulaC7H13F3N2O2S2
Molecular Weight278.32 g/mol
Exact Mass278.04
IUPAC Name2-(5,5,5-trifluoropentylsulfamoyl)ethanethioamide
SMILESNC(=S)CS(=O)(=O)NCCCCC(F)(F)F
InChIInChI=1S/C7H13F3N2O2S2/c8-7(9,10)3-1-2-4-12-16(13,14)5-6(11)15/h12H,1-5H2,(H2,11,15)
InChIKeyUJEUAYFCXWDEBA-UHFFFAOYSA-N
XLogP0.92
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5,5-trifluoropentylsulfamoyl)ethanethioamide?
The IUPAC name of 2-(5,5,5-trifluoropentylsulfamoyl)ethanethioamide (CID 115519865) is 2-(5,5,5-trifluoropentylsulfamoyl)ethanethioamide.
What is the SMILES notation for 2-(5,5,5-trifluoropentylsulfamoyl)ethanethioamide?
The canonical SMILES for 2-(5,5,5-trifluoropentylsulfamoyl)ethanethioamide is NC(=S)CS(=O)(=O)NCCCCC(F)(F)F.
What is the InChIKey of 2-(5,5,5-trifluoropentylsulfamoyl)ethanethioamide?
The InChIKey is UJEUAYFCXWDEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O2S2/c8-7(9,10)3-1-2-4-12-16(13,14)5-6(11)15/h12H,1-5H2,(H2,11,15).
What are the key properties of 2-(5,5,5-trifluoropentylsulfamoyl)ethanethioamide?
2-(5,5,5-trifluoropentylsulfamoyl)ethanethioamide has a molecular weight of 278.32 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5,5-trifluoropentylsulfamoyl)ethanethioamide is sourced from PubChem (CID 115519865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).