4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)dithiazolidine

C7H7NS4 — CID 88889824

IUPAC4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)dithiazolidine
SMILESC#CC1SS(=S)(=S)N(C)C1C#C
InChIInChI=1S/C7H7NS4/c1-4-6-7(5-2)11-12(9,10)8(6)3/h1-2,6-7H,3H3
InChIKeyGMTPBKSCBDFXDV-UHFFFAOYSA-N
MW233.41 g/mol
LogP0.58
Rot. Bonds

About 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)dithiazolidine

4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)dithiazolidine (PubChem CID 88889824) has the molecular formula C7H7NS4 and a molecular weight of 233.41 g/mol. Its IUPAC name is 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)dithiazolidine.

Molecular Properties

Compound Name4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)dithiazolidine
PubChem CID88889824
Molecular FormulaC7H7NS4
Molecular Weight233.41 g/mol
Exact Mass232.95
IUPAC Name4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)dithiazolidine
SMILESC#CC1SS(=S)(=S)N(C)C1C#C
InChIInChI=1S/C7H7NS4/c1-4-6-7(5-2)11-12(9,10)8(6)3/h1-2,6-7H,3H3
InChIKeyGMTPBKSCBDFXDV-UHFFFAOYSA-N
XLogP0.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.41
LogP ≤ 50.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)dithiazolidine?
The IUPAC name of 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)dithiazolidine (CID 88889824) is 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)dithiazolidine.
What is the SMILES notation for 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)dithiazolidine?
The canonical SMILES for 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)dithiazolidine is C#CC1SS(=S)(=S)N(C)C1C#C.
What is the InChIKey of 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)dithiazolidine?
The InChIKey is GMTPBKSCBDFXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS4/c1-4-6-7(5-2)11-12(9,10)8(6)3/h1-2,6-7H,3H3.
What are the key properties of 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)dithiazolidine?
4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)dithiazolidine has a molecular weight of 233.41 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 4,5-diethynyl-3-methyl-2,2-bis(sulfanylidene)dithiazolidine is sourced from PubChem (CID 88889824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).