4,5-diethynyl-3-methyl-2-sulfanylidenedithiazolidine

C7H7NS3 — CID 89446504

IUPAC4,5-diethynyl-3-methyl-2-sulfanylidenedithiazolidine
SMILESC#CC1SS(=S)N(C)C1C#C
InChIInChI=1S/C7H7NS3/c1-4-6-7(5-2)10-11(9)8(6)3/h1-2,6-7H,3H3
InChIKeyPEZPSXFUBYQCCH-UHFFFAOYSA-N
MW201.34 g/mol
LogP0.58
Rot. Bonds

About 4,5-diethynyl-3-methyl-2-sulfanylidenedithiazolidine

4,5-diethynyl-3-methyl-2-sulfanylidenedithiazolidine (PubChem CID 89446504) has the molecular formula C7H7NS3 and a molecular weight of 201.34 g/mol. Its IUPAC name is 4,5-diethynyl-3-methyl-2-sulfanylidenedithiazolidine.

Molecular Properties

Compound Name4,5-diethynyl-3-methyl-2-sulfanylidenedithiazolidine
PubChem CID89446504
Molecular FormulaC7H7NS3
Molecular Weight201.34 g/mol
Exact Mass200.97
IUPAC Name4,5-diethynyl-3-methyl-2-sulfanylidenedithiazolidine
SMILESC#CC1SS(=S)N(C)C1C#C
InChIInChI=1S/C7H7NS3/c1-4-6-7(5-2)10-11(9)8(6)3/h1-2,6-7H,3H3
InChIKeyPEZPSXFUBYQCCH-UHFFFAOYSA-N
XLogP0.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5-diethynyl-3-methyl-2-sulfanylidenedithiazolidine 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 4,5-diethynyl-3-methyl-2-sulfanylidenedithiazolidine?
The IUPAC name of 4,5-diethynyl-3-methyl-2-sulfanylidenedithiazolidine (CID 89446504) is 4,5-diethynyl-3-methyl-2-sulfanylidenedithiazolidine.
What is the SMILES notation for 4,5-diethynyl-3-methyl-2-sulfanylidenedithiazolidine?
The canonical SMILES for 4,5-diethynyl-3-methyl-2-sulfanylidenedithiazolidine is C#CC1SS(=S)N(C)C1C#C.
What is the InChIKey of 4,5-diethynyl-3-methyl-2-sulfanylidenedithiazolidine?
The InChIKey is PEZPSXFUBYQCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS3/c1-4-6-7(5-2)10-11(9)8(6)3/h1-2,6-7H,3H3.
What are the key properties of 4,5-diethynyl-3-methyl-2-sulfanylidenedithiazolidine?
4,5-diethynyl-3-methyl-2-sulfanylidenedithiazolidine has a molecular weight of 201.34 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-3-methyl-2-sulfanylidenedithiazolidine is sourced from PubChem (CID 89446504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).