4,5-diethynyl-1,3-dithiolane-2-thione

C7H4S3 — CID 88889861

IUPAC4,5-diethynyl-1,3-dithiolane-2-thione
SMILESC#CC1SC(=S)SC1C#C
InChIInChI=1S/C7H4S3/c1-3-5-6(4-2)10-7(8)9-5/h1-2,5-6H
InChIKeyZOPHQLUDKFKQJV-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.75
Rot. Bonds

About 4,5-diethynyl-1,3-dithiolane-2-thione

4,5-diethynyl-1,3-dithiolane-2-thione (PubChem CID 88889861) has the molecular formula C7H4S3 and a molecular weight of 184.31 g/mol. Its IUPAC name is 4,5-diethynyl-1,3-dithiolane-2-thione.

Molecular Properties

Compound Name4,5-diethynyl-1,3-dithiolane-2-thione
PubChem CID88889861
Molecular FormulaC7H4S3
Molecular Weight184.31 g/mol
Exact Mass183.95
IUPAC Name4,5-diethynyl-1,3-dithiolane-2-thione
SMILESC#CC1SC(=S)SC1C#C
InChIInChI=1S/C7H4S3/c1-3-5-6(4-2)10-7(8)9-5/h1-2,5-6H
InChIKeyZOPHQLUDKFKQJV-UHFFFAOYSA-N
XLogP1.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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-1,3-dithiolane-2-thione?
The IUPAC name of 4,5-diethynyl-1,3-dithiolane-2-thione (CID 88889861) is 4,5-diethynyl-1,3-dithiolane-2-thione.
What is the SMILES notation for 4,5-diethynyl-1,3-dithiolane-2-thione?
The canonical SMILES for 4,5-diethynyl-1,3-dithiolane-2-thione is C#CC1SC(=S)SC1C#C.
What is the InChIKey of 4,5-diethynyl-1,3-dithiolane-2-thione?
The InChIKey is ZOPHQLUDKFKQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4S3/c1-3-5-6(4-2)10-7(8)9-5/h1-2,5-6H.
What are the key properties of 4,5-diethynyl-1,3-dithiolane-2-thione?
4,5-diethynyl-1,3-dithiolane-2-thione has a molecular weight of 184.31 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-1,3-dithiolane-2-thione is sourced from PubChem (CID 88889861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).