4,5-diethynyl-1,3-dithiolane

C7H6S2 — CID 87303032

IUPAC4,5-diethynyl-1,3-dithiolane
SMILESC#CC1SCSC1C#C
InChIInChI=1S/C7H6S2/c1-3-6-7(4-2)9-5-8-6/h1-2,6-7H,5H2
InChIKeyIPVBQQJXXOGWOV-UHFFFAOYSA-N
MW154.26 g/mol
LogP1.43
Rot. Bonds

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

4,5-diethynyl-1,3-dithiolane (PubChem CID 87303032) has the molecular formula C7H6S2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 4,5-diethynyl-1,3-dithiolane.

Molecular Properties

Compound Name4,5-diethynyl-1,3-dithiolane
PubChem CID87303032
Molecular FormulaC7H6S2
Molecular Weight154.26 g/mol
Exact Mass153.99
IUPAC Name4,5-diethynyl-1,3-dithiolane
SMILESC#CC1SCSC1C#C
InChIInChI=1S/C7H6S2/c1-3-6-7(4-2)9-5-8-6/h1-2,6-7H,5H2
InChIKeyIPVBQQJXXOGWOV-UHFFFAOYSA-N
XLogP1.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of 4,5-diethynyl-1,3-dithiolane (CID 87303032) is 4,5-diethynyl-1,3-dithiolane.
What is the SMILES notation for 4,5-diethynyl-1,3-dithiolane?
The canonical SMILES for 4,5-diethynyl-1,3-dithiolane is C#CC1SCSC1C#C.
What is the InChIKey of 4,5-diethynyl-1,3-dithiolane?
The InChIKey is IPVBQQJXXOGWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6S2/c1-3-6-7(4-2)9-5-8-6/h1-2,6-7H,5H2.
What are the key properties of 4,5-diethynyl-1,3-dithiolane?
4,5-diethynyl-1,3-dithiolane has a molecular weight of 154.26 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-1,3-dithiolane is sourced from PubChem (CID 87303032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).