3-ethynyldithiane 1-oxide

C6H8OS2 — CID 88889696

IUPAC3-ethynyldithiane 1-oxide
SMILESC#CC1CCCS(=O)S1
InChIInChI=1S/C6H8OS2/c1-2-6-4-3-5-9(7)8-6/h1,6H,3-5H2
InChIKeyYCQRFUPYSAAFBG-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.18
Rot. Bonds

About 3-ethynyldithiane 1-oxide

3-ethynyldithiane 1-oxide (PubChem CID 88889696) has the molecular formula C6H8OS2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 3-ethynyldithiane 1-oxide.

Molecular Properties

Compound Name3-ethynyldithiane 1-oxide
PubChem CID88889696
Molecular FormulaC6H8OS2
Molecular Weight160.26 g/mol
Exact Mass160.00
IUPAC Name3-ethynyldithiane 1-oxide
SMILESC#CC1CCCS(=O)S1
InChIInChI=1S/C6H8OS2/c1-2-6-4-3-5-9(7)8-6/h1,6H,3-5H2
InChIKeyYCQRFUPYSAAFBG-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyldithiane 1-oxide?
The IUPAC name of 3-ethynyldithiane 1-oxide (CID 88889696) is 3-ethynyldithiane 1-oxide.
What is the SMILES notation for 3-ethynyldithiane 1-oxide?
The canonical SMILES for 3-ethynyldithiane 1-oxide is C#CC1CCCS(=O)S1.
What is the InChIKey of 3-ethynyldithiane 1-oxide?
The InChIKey is YCQRFUPYSAAFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS2/c1-2-6-4-3-5-9(7)8-6/h1,6H,3-5H2.
What are the key properties of 3-ethynyldithiane 1-oxide?
3-ethynyldithiane 1-oxide has a molecular weight of 160.26 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyldithiane 1-oxide is sourced from PubChem (CID 88889696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).