2-ethyl-2-(oxolan-2-ylmethylsulfonylamino)butanethioamide

C11H22N2O3S2 — CID 63247424

IUPAC2-ethyl-2-(oxolan-2-ylmethylsulfonylamino)butanethioamide
SMILESCCC(CC)(NS(=O)(=O)CC1CCCO1)C(N)=S
InChIInChI=1S/C11H22N2O3S2/c1-3-11(4-2,10(12)17)13-18(14,15)8-9-6-5-7-16-9/h9,13H,3-8H2,1-2H3,(H2,12,17)
InChIKeyKRODFYQDKAZPEG-UHFFFAOYSA-N
MW294.44 g/mol
LogP0.93
Rot. Bonds7

About 2-ethyl-2-(oxolan-2-ylmethylsulfonylamino)butanethioamide

2-ethyl-2-(oxolan-2-ylmethylsulfonylamino)butanethioamide (PubChem CID 63247424) has the molecular formula C11H22N2O3S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-ethyl-2-(oxolan-2-ylmethylsulfonylamino)butanethioamide.

Molecular Properties

Compound Name2-ethyl-2-(oxolan-2-ylmethylsulfonylamino)butanethioamide
PubChem CID63247424
Molecular FormulaC11H22N2O3S2
Molecular Weight294.44 g/mol
Exact Mass294.11
IUPAC Name2-ethyl-2-(oxolan-2-ylmethylsulfonylamino)butanethioamide
SMILESCCC(CC)(NS(=O)(=O)CC1CCCO1)C(N)=S
InChIInChI=1S/C11H22N2O3S2/c1-3-11(4-2,10(12)17)13-18(14,15)8-9-6-5-7-16-9/h9,13H,3-8H2,1-2H3,(H2,12,17)
InChIKeyKRODFYQDKAZPEG-UHFFFAOYSA-N
XLogP0.93
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-(oxolan-2-ylmethylsulfonylamino)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-ethyl-2-(oxolan-2-ylmethylsulfonylamino)butanethioamide?
The IUPAC name of 2-ethyl-2-(oxolan-2-ylmethylsulfonylamino)butanethioamide (CID 63247424) is 2-ethyl-2-(oxolan-2-ylmethylsulfonylamino)butanethioamide.
What is the SMILES notation for 2-ethyl-2-(oxolan-2-ylmethylsulfonylamino)butanethioamide?
The canonical SMILES for 2-ethyl-2-(oxolan-2-ylmethylsulfonylamino)butanethioamide is CCC(CC)(NS(=O)(=O)CC1CCCO1)C(N)=S.
What is the InChIKey of 2-ethyl-2-(oxolan-2-ylmethylsulfonylamino)butanethioamide?
The InChIKey is KRODFYQDKAZPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S2/c1-3-11(4-2,10(12)17)13-18(14,15)8-9-6-5-7-16-9/h9,13H,3-8H2,1-2H3,(H2,12,17).
What are the key properties of 2-ethyl-2-(oxolan-2-ylmethylsulfonylamino)butanethioamide?
2-ethyl-2-(oxolan-2-ylmethylsulfonylamino)butanethioamide has a molecular weight of 294.44 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(oxolan-2-ylmethylsulfonylamino)butanethioamide is sourced from PubChem (CID 63247424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).