4-ethynyl-4-methyldithiane 1,1-dioxide

C7H10O2S2 — CID 88889922

IUPAC4-ethynyl-4-methyldithiane 1,1-dioxide
SMILESC#CC1(C)CCS(=O)(=O)SC1
InChIInChI=1S/C7H10O2S2/c1-3-7(2)4-5-11(8,9)10-6-7/h1H,4-6H2,2H3
InChIKeyWVNIVNGNCFHIAI-UHFFFAOYSA-N
MW190.29 g/mol
LogP1.09
Rot. Bonds

About 4-ethynyl-4-methyldithiane 1,1-dioxide

4-ethynyl-4-methyldithiane 1,1-dioxide (PubChem CID 88889922) has the molecular formula C7H10O2S2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-ethynyl-4-methyldithiane 1,1-dioxide.

Molecular Properties

Compound Name4-ethynyl-4-methyldithiane 1,1-dioxide
PubChem CID88889922
Molecular FormulaC7H10O2S2
Molecular Weight190.29 g/mol
Exact Mass190.01
IUPAC Name4-ethynyl-4-methyldithiane 1,1-dioxide
SMILESC#CC1(C)CCS(=O)(=O)SC1
InChIInChI=1S/C7H10O2S2/c1-3-7(2)4-5-11(8,9)10-6-7/h1H,4-6H2,2H3
InChIKeyWVNIVNGNCFHIAI-UHFFFAOYSA-N
XLogP1.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethynyl-4-methyldithiane 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 4-ethynyl-4-methyldithiane 1,1-dioxide?
The IUPAC name of 4-ethynyl-4-methyldithiane 1,1-dioxide (CID 88889922) is 4-ethynyl-4-methyldithiane 1,1-dioxide.
What is the SMILES notation for 4-ethynyl-4-methyldithiane 1,1-dioxide?
The canonical SMILES for 4-ethynyl-4-methyldithiane 1,1-dioxide is C#CC1(C)CCS(=O)(=O)SC1.
What is the InChIKey of 4-ethynyl-4-methyldithiane 1,1-dioxide?
The InChIKey is WVNIVNGNCFHIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S2/c1-3-7(2)4-5-11(8,9)10-6-7/h1H,4-6H2,2H3.
What are the key properties of 4-ethynyl-4-methyldithiane 1,1-dioxide?
4-ethynyl-4-methyldithiane 1,1-dioxide has a molecular weight of 190.29 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-4-methyldithiane 1,1-dioxide is sourced from PubChem (CID 88889922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).