3-(methylsulfonylmethylsulfonylamino)butanethioamide

C6H14N2O4S3 — CID 82842643

IUPAC3-(methylsulfonylmethylsulfonylamino)butanethioamide
SMILESCC(CC(N)=S)NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C6H14N2O4S3/c1-5(3-6(7)13)8-15(11,12)4-14(2,9)10/h5,8H,3-4H2,1-2H3,(H2,7,13)
InChIKeyJOMWKNOWMXMSOT-UHFFFAOYSA-N
MW274.39 g/mol
LogP-1.03
Rot. Bonds6

About 3-(methylsulfonylmethylsulfonylamino)butanethioamide

3-(methylsulfonylmethylsulfonylamino)butanethioamide (PubChem CID 82842643) has the molecular formula C6H14N2O4S3 and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-(methylsulfonylmethylsulfonylamino)butanethioamide.

Molecular Properties

Compound Name3-(methylsulfonylmethylsulfonylamino)butanethioamide
PubChem CID82842643
Molecular FormulaC6H14N2O4S3
Molecular Weight274.39 g/mol
Exact Mass274.01
IUPAC Name3-(methylsulfonylmethylsulfonylamino)butanethioamide
SMILESCC(CC(N)=S)NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C6H14N2O4S3/c1-5(3-6(7)13)8-15(11,12)4-14(2,9)10/h5,8H,3-4H2,1-2H3,(H2,7,13)
InChIKeyJOMWKNOWMXMSOT-UHFFFAOYSA-N
XLogP-1.03
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(methylsulfonylmethylsulfonylamino)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 3-(methylsulfonylmethylsulfonylamino)butanethioamide?
The IUPAC name of 3-(methylsulfonylmethylsulfonylamino)butanethioamide (CID 82842643) is 3-(methylsulfonylmethylsulfonylamino)butanethioamide.
What is the SMILES notation for 3-(methylsulfonylmethylsulfonylamino)butanethioamide?
The canonical SMILES for 3-(methylsulfonylmethylsulfonylamino)butanethioamide is CC(CC(N)=S)NS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of 3-(methylsulfonylmethylsulfonylamino)butanethioamide?
The InChIKey is JOMWKNOWMXMSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O4S3/c1-5(3-6(7)13)8-15(11,12)4-14(2,9)10/h5,8H,3-4H2,1-2H3,(H2,7,13).
What are the key properties of 3-(methylsulfonylmethylsulfonylamino)butanethioamide?
3-(methylsulfonylmethylsulfonylamino)butanethioamide has a molecular weight of 274.39 g/mol, XLogP of -1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethylsulfonylamino)butanethioamide is sourced from PubChem (CID 82842643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).