2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide

C6H11F3N2O2S2 — CID 83058079

IUPAC2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide
SMILESNC(=S)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C6H11F3N2O2S2/c7-6(8,9)2-1-3-15(12,13)11-4-5(10)14/h11H,1-4H2,(H2,10,14)
InChIKeyYOAQCSDYQPCXKV-UHFFFAOYSA-N
MW264.29 g/mol
LogP0.53
Rot. Bonds6

About 2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide

2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide (PubChem CID 83058079) has the molecular formula C6H11F3N2O2S2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide
PubChem CID83058079
Molecular FormulaC6H11F3N2O2S2
Molecular Weight264.29 g/mol
Exact Mass264.02
IUPAC Name2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide
SMILESNC(=S)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C6H11F3N2O2S2/c7-6(8,9)2-1-3-15(12,13)11-4-5(10)14/h11H,1-4H2,(H2,10,14)
InChIKeyYOAQCSDYQPCXKV-UHFFFAOYSA-N
XLogP0.53
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.53
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 2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide?
The IUPAC name of 2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide (CID 83058079) is 2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide.
What is the SMILES notation for 2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide?
The canonical SMILES for 2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide is NC(=S)CNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide?
The InChIKey is YOAQCSDYQPCXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2O2S2/c7-6(8,9)2-1-3-15(12,13)11-4-5(10)14/h11H,1-4H2,(H2,10,14).
What are the key properties of 2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide?
2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide has a molecular weight of 264.29 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide is sourced from PubChem (CID 83058079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).