3H-dithiole 1,1-dioxide

C3H4O2S2 — CID 67569235

IUPAC3H-dithiole 1,1-dioxide
SMILESO=S1(=O)C=CCS1
InChIInChI=1S/C3H4O2S2/c4-7(5)3-1-2-6-7/h1,3H,2H2
InChIKeyOXNYUFFKBRECDZ-UHFFFAOYSA-N
MW136.20 g/mol
LogP0.58
Rot. Bonds

About 3H-dithiole 1,1-dioxide

3H-dithiole 1,1-dioxide (PubChem CID 67569235) has the molecular formula C3H4O2S2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 3H-dithiole 1,1-dioxide.

Molecular Properties

Compound Name3H-dithiole 1,1-dioxide
PubChem CID67569235
Molecular FormulaC3H4O2S2
Molecular Weight136.20 g/mol
Exact Mass135.97
IUPAC Name3H-dithiole 1,1-dioxide
SMILESO=S1(=O)C=CCS1
InChIInChI=1S/C3H4O2S2/c4-7(5)3-1-2-6-7/h1,3H,2H2
InChIKeyOXNYUFFKBRECDZ-UHFFFAOYSA-N
XLogP0.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3H-dithiole 1,1-dioxide 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 3H-dithiole 1,1-dioxide?
The IUPAC name of 3H-dithiole 1,1-dioxide (CID 67569235) is 3H-dithiole 1,1-dioxide.
What is the SMILES notation for 3H-dithiole 1,1-dioxide?
The canonical SMILES for 3H-dithiole 1,1-dioxide is O=S1(=O)C=CCS1.
What is the InChIKey of 3H-dithiole 1,1-dioxide?
The InChIKey is OXNYUFFKBRECDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2S2/c4-7(5)3-1-2-6-7/h1,3H,2H2.
What are the key properties of 3H-dithiole 1,1-dioxide?
3H-dithiole 1,1-dioxide has a molecular weight of 136.20 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-dithiole 1,1-dioxide is sourced from PubChem (CID 67569235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).