2-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide

C8H15F3N2O2S2 — CID 83059834

IUPAC2-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide
SMILESCCN(CC(N)=S)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2S2/c1-2-13(6-7(12)16)17(14,15)5-3-4-8(9,10)11/h2-6H2,1H3,(H2,12,16)
InChIKeyXJQGKIXHQBGBLT-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.27
Rot. Bonds7

About 2-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide

2-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide (PubChem CID 83059834) has the molecular formula C8H15F3N2O2S2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide.

Molecular Properties

Compound Name2-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide
PubChem CID83059834
Molecular FormulaC8H15F3N2O2S2
Molecular Weight292.35 g/mol
Exact Mass292.05
IUPAC Name2-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide
SMILESCCN(CC(N)=S)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2S2/c1-2-13(6-7(12)16)17(14,15)5-3-4-8(9,10)11/h2-6H2,1H3,(H2,12,16)
InChIKeyXJQGKIXHQBGBLT-UHFFFAOYSA-N
XLogP1.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
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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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide?
The IUPAC name of 2-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide (CID 83059834) is 2-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide.
What is the SMILES notation for 2-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide?
The canonical SMILES for 2-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide is CCN(CC(N)=S)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide?
The InChIKey is XJQGKIXHQBGBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2S2/c1-2-13(6-7(12)16)17(14,15)5-3-4-8(9,10)11/h2-6H2,1H3,(H2,12,16).
What are the key properties of 2-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide?
2-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide has a molecular weight of 292.35 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide is sourced from PubChem (CID 83059834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).