5-ethynyldithiane 1,1-dioxide

C6H8O2S2 — CID 88889671

IUPAC5-ethynyldithiane 1,1-dioxide
SMILESC#CC1CCSS(=O)(=O)C1
InChIInChI=1S/C6H8O2S2/c1-2-6-3-4-9-10(7,8)5-6/h1,6H,3-5H2
InChIKeyIGVSOVSLIWUBKR-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.70
Rot. Bonds

About 5-ethynyldithiane 1,1-dioxide

5-ethynyldithiane 1,1-dioxide (PubChem CID 88889671) has the molecular formula C6H8O2S2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 5-ethynyldithiane 1,1-dioxide.

Molecular Properties

Compound Name5-ethynyldithiane 1,1-dioxide
PubChem CID88889671
Molecular FormulaC6H8O2S2
Molecular Weight176.26 g/mol
Exact Mass176.00
IUPAC Name5-ethynyldithiane 1,1-dioxide
SMILESC#CC1CCSS(=O)(=O)C1
InChIInChI=1S/C6H8O2S2/c1-2-6-3-4-9-10(7,8)5-6/h1,6H,3-5H2
InChIKeyIGVSOVSLIWUBKR-UHFFFAOYSA-N
XLogP0.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyldithiane 1,1-dioxide?
The IUPAC name of 5-ethynyldithiane 1,1-dioxide (CID 88889671) is 5-ethynyldithiane 1,1-dioxide.
What is the SMILES notation for 5-ethynyldithiane 1,1-dioxide?
The canonical SMILES for 5-ethynyldithiane 1,1-dioxide is C#CC1CCSS(=O)(=O)C1.
What is the InChIKey of 5-ethynyldithiane 1,1-dioxide?
The InChIKey is IGVSOVSLIWUBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S2/c1-2-6-3-4-9-10(7,8)5-6/h1,6H,3-5H2.
What are the key properties of 5-ethynyldithiane 1,1-dioxide?
5-ethynyldithiane 1,1-dioxide has a molecular weight of 176.26 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyldithiane 1,1-dioxide is sourced from PubChem (CID 88889671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).