4-ethynyl-1,3-dithiolan-2-one

C5H4OS2 — CID 88889527

IUPAC4-ethynyl-1,3-dithiolan-2-one
SMILESC#CC1CSC(=O)S1
InChIInChI=1S/C5H4OS2/c1-2-4-3-7-5(6)8-4/h1,4H,3H2
InChIKeyZIGSBMHOUSBQKQ-UHFFFAOYSA-N
MW144.22 g/mol
LogP1.59
Rot. Bonds

About 4-ethynyl-1,3-dithiolan-2-one

4-ethynyl-1,3-dithiolan-2-one (PubChem CID 88889527) has the molecular formula C5H4OS2 and a molecular weight of 144.22 g/mol. Its IUPAC name is 4-ethynyl-1,3-dithiolan-2-one.

Molecular Properties

Compound Name4-ethynyl-1,3-dithiolan-2-one
PubChem CID88889527
Molecular FormulaC5H4OS2
Molecular Weight144.22 g/mol
Exact Mass143.97
IUPAC Name4-ethynyl-1,3-dithiolan-2-one
SMILESC#CC1CSC(=O)S1
InChIInChI=1S/C5H4OS2/c1-2-4-3-7-5(6)8-4/h1,4H,3H2
InChIKeyZIGSBMHOUSBQKQ-UHFFFAOYSA-N
XLogP1.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
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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Related Compounds

4,5-Diethynyl-1,3-dithiolane
CID 87303032
4-Ethynyl-1,3-dithiolane-2-thione
CID 88889751
4-Ethynyl-1,3-dithian-2-one
CID 88889796
4,5-Diethynyl-1,3-dithiolane-2-thione
CID 88889861
4,5-Diethynyl-1,3-dithiolan-2-one
CID 89446613

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1,3-dithiolan-2-one?
The IUPAC name of 4-ethynyl-1,3-dithiolan-2-one (CID 88889527) is 4-ethynyl-1,3-dithiolan-2-one.
What is the SMILES notation for 4-ethynyl-1,3-dithiolan-2-one?
The canonical SMILES for 4-ethynyl-1,3-dithiolan-2-one is C#CC1CSC(=O)S1.
What is the InChIKey of 4-ethynyl-1,3-dithiolan-2-one?
The InChIKey is ZIGSBMHOUSBQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4OS2/c1-2-4-3-7-5(6)8-4/h1,4H,3H2.
What are the key properties of 4-ethynyl-1,3-dithiolan-2-one?
4-ethynyl-1,3-dithiolan-2-one has a molecular weight of 144.22 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-ethynyl-1,3-dithiolan-2-one is sourced from PubChem (CID 88889527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).