4,5-diethynyl-1,3-dithiolan-2-one

C7H4OS2 — CID 89446613

IUPAC4,5-diethynyl-1,3-dithiolan-2-one
SMILESC#CC1SC(=O)SC1C#C
InChIInChI=1S/C7H4OS2/c1-3-5-6(4-2)10-7(8)9-5/h1-2,5-6H
InChIKeyTYSVMEQCQXVQRI-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.59
Rot. Bonds

About 4,5-diethynyl-1,3-dithiolan-2-one

4,5-diethynyl-1,3-dithiolan-2-one (PubChem CID 89446613) has the molecular formula C7H4OS2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 4,5-diethynyl-1,3-dithiolan-2-one.

Molecular Properties

Compound Name4,5-diethynyl-1,3-dithiolan-2-one
PubChem CID89446613
Molecular FormulaC7H4OS2
Molecular Weight168.24 g/mol
Exact Mass167.97
IUPAC Name4,5-diethynyl-1,3-dithiolan-2-one
SMILESC#CC1SC(=O)SC1C#C
InChIInChI=1S/C7H4OS2/c1-3-5-6(4-2)10-7(8)9-5/h1-2,5-6H
InChIKeyTYSVMEQCQXVQRI-UHFFFAOYSA-N
XLogP1.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', '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-dithiolan-2-one?
The IUPAC name of 4,5-diethynyl-1,3-dithiolan-2-one (CID 89446613) is 4,5-diethynyl-1,3-dithiolan-2-one.
What is the SMILES notation for 4,5-diethynyl-1,3-dithiolan-2-one?
The canonical SMILES for 4,5-diethynyl-1,3-dithiolan-2-one is C#CC1SC(=O)SC1C#C.
What is the InChIKey of 4,5-diethynyl-1,3-dithiolan-2-one?
The InChIKey is TYSVMEQCQXVQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4OS2/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-dithiolan-2-one?
4,5-diethynyl-1,3-dithiolan-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.59, 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-dithiolan-2-one is sourced from PubChem (CID 89446613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).