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

C9H17F3N2O2S2 — CID 83058774

IUPAC2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide
SMILESCCC(C)(NS(=O)(=O)CCCC(F)(F)F)C(N)=S
InChIInChI=1S/C9H17F3N2O2S2/c1-3-8(2,7(13)17)14-18(15,16)6-4-5-9(10,11)12/h14H,3-6H2,1-2H3,(H2,13,17)
InChIKeyJEHIOTBEADNCOQ-UHFFFAOYSA-N
MW306.38 g/mol
LogP1.70
Rot. Bonds7

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

2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide (PubChem CID 83058774) has the molecular formula C9H17F3N2O2S2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide.

Molecular Properties

Compound Name2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide
PubChem CID83058774
Molecular FormulaC9H17F3N2O2S2
Molecular Weight306.38 g/mol
Exact Mass306.07
IUPAC Name2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide
SMILESCCC(C)(NS(=O)(=O)CCCC(F)(F)F)C(N)=S
InChIInChI=1S/C9H17F3N2O2S2/c1-3-8(2,7(13)17)14-18(15,16)6-4-5-9(10,11)12/h14H,3-6H2,1-2H3,(H2,13,17)
InChIKeyJEHIOTBEADNCOQ-UHFFFAOYSA-N
XLogP1.70
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide?
The IUPAC name of 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide (CID 83058774) is 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide.
What is the SMILES notation for 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide?
The canonical SMILES for 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide is CCC(C)(NS(=O)(=O)CCCC(F)(F)F)C(N)=S.
What is the InChIKey of 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide?
The InChIKey is JEHIOTBEADNCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S2/c1-3-8(2,7(13)17)14-18(15,16)6-4-5-9(10,11)12/h14H,3-6H2,1-2H3,(H2,13,17).
What are the key properties of 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide?
2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide has a molecular weight of 306.38 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide is sourced from PubChem (CID 83058774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).