2-ethyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide

C10H19F3N2O2S2 — CID 83058906

IUPAC2-ethyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide
SMILESCCC(CC)(NS(=O)(=O)CCCC(F)(F)F)C(N)=S
InChIInChI=1S/C10H19F3N2O2S2/c1-3-9(4-2,8(14)18)15-19(16,17)7-5-6-10(11,12)13/h15H,3-7H2,1-2H3,(H2,14,18)
InChIKeyKSWVBLKFZBGAKT-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.09
Rot. Bonds8

About 2-ethyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide

2-ethyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide (PubChem CID 83058906) has the molecular formula C10H19F3N2O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-ethyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide.

Molecular Properties

Compound Name2-ethyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide
PubChem CID83058906
Molecular FormulaC10H19F3N2O2S2
Molecular Weight320.40 g/mol
Exact Mass320.08
IUPAC Name2-ethyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide
SMILESCCC(CC)(NS(=O)(=O)CCCC(F)(F)F)C(N)=S
InChIInChI=1S/C10H19F3N2O2S2/c1-3-9(4-2,8(14)18)15-19(16,17)7-5-6-10(11,12)13/h15H,3-7H2,1-2H3,(H2,14,18)
InChIKeyKSWVBLKFZBGAKT-UHFFFAOYSA-N
XLogP2.09
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.09
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-ethyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide?
The IUPAC name of 2-ethyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide (CID 83058906) is 2-ethyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide.
What is the SMILES notation for 2-ethyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide?
The canonical SMILES for 2-ethyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide is CCC(CC)(NS(=O)(=O)CCCC(F)(F)F)C(N)=S.
What is the InChIKey of 2-ethyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide?
The InChIKey is KSWVBLKFZBGAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O2S2/c1-3-9(4-2,8(14)18)15-19(16,17)7-5-6-10(11,12)13/h15H,3-7H2,1-2H3,(H2,14,18).
What are the key properties of 2-ethyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide?
2-ethyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide has a molecular weight of 320.40 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide is sourced from PubChem (CID 83058906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).