5-ethynyldithiane 1-oxide

C6H8OS2 — CID 89445849

IUPAC5-ethynyldithiane 1-oxide
SMILESC#CC1CCSS(=O)C1
InChIInChI=1S/C6H8OS2/c1-2-6-3-4-8-9(7)5-6/h1,6H,3-5H2
InChIKeyGISZVIWIEVSMBS-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.04
Rot. Bonds

About 5-ethynyldithiane 1-oxide

5-ethynyldithiane 1-oxide (PubChem CID 89445849) has the molecular formula C6H8OS2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 5-ethynyldithiane 1-oxide.

Molecular Properties

Compound Name5-ethynyldithiane 1-oxide
PubChem CID89445849
Molecular FormulaC6H8OS2
Molecular Weight160.26 g/mol
Exact Mass160.00
IUPAC Name5-ethynyldithiane 1-oxide
SMILESC#CC1CCSS(=O)C1
InChIInChI=1S/C6H8OS2/c1-2-6-3-4-8-9(7)5-6/h1,6H,3-5H2
InChIKeyGISZVIWIEVSMBS-UHFFFAOYSA-N
XLogP1.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-ethynyldithiane 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethynyldithiane 1-oxide?
The IUPAC name of 5-ethynyldithiane 1-oxide (CID 89445849) is 5-ethynyldithiane 1-oxide.
What is the SMILES notation for 5-ethynyldithiane 1-oxide?
The canonical SMILES for 5-ethynyldithiane 1-oxide is C#CC1CCSS(=O)C1.
What is the InChIKey of 5-ethynyldithiane 1-oxide?
The InChIKey is GISZVIWIEVSMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS2/c1-2-6-3-4-8-9(7)5-6/h1,6H,3-5H2.
What are the key properties of 5-ethynyldithiane 1-oxide?
5-ethynyldithiane 1-oxide has a molecular weight of 160.26 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyldithiane 1-oxide is sourced from PubChem (CID 89445849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).