4-ethynyldithiane 1-oxide

C6H8OS2 — CID 88889866

IUPAC4-ethynyldithiane 1-oxide
SMILESC#CC1CCS(=O)SC1
InChIInChI=1S/C6H8OS2/c1-2-6-3-4-9(7)8-5-6/h1,6H,3-5H2
InChIKeyINHAMMPHXRBBBU-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.04
Rot. Bonds

About 4-ethynyldithiane 1-oxide

4-ethynyldithiane 1-oxide (PubChem CID 88889866) has the molecular formula C6H8OS2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 4-ethynyldithiane 1-oxide.

Molecular Properties

Compound Name4-ethynyldithiane 1-oxide
PubChem CID88889866
Molecular FormulaC6H8OS2
Molecular Weight160.26 g/mol
Exact Mass160.00
IUPAC Name4-ethynyldithiane 1-oxide
SMILESC#CC1CCS(=O)SC1
InChIInChI=1S/C6H8OS2/c1-2-6-3-4-9(7)8-5-6/h1,6H,3-5H2
InChIKeyINHAMMPHXRBBBU-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'}

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Related Compounds

(4R)-5-ethynyl-4-methyltrithiane 2-oxide
CID 88889624
4-Ethynyl-5-methyldithiane 1-oxide
CID 88889634
4-Ethynyl-1-sulfanylidenedithiane
CID 88889638
4-Ethynyl-1-sulfanylidenedithiane 1-oxide
CID 88889641
5-Ethynyldithiane 1,1-dioxide
CID 88889671
3-Ethynyldithiane 1-oxide
CID 88889696
5-Ethynyl-1-sulfanylidenedithiane 1-oxide
CID 88889816
4-Ethynyl-4-methyldithiane 1-oxide
CID 88889920
3-Ethynyl-1-sulfanylidenedithiane 1-oxide
CID 89441998
5-Ethynyl-1-sulfanylidenedithiane
CID 89442005
5-Ethynyldithiane 1-oxide
CID 89445849
4-Ethynyldithiane 1,1-dioxide
CID 89446043

Frequently Asked Questions

What is the IUPAC name of 4-ethynyldithiane 1-oxide?
The IUPAC name of 4-ethynyldithiane 1-oxide (CID 88889866) is 4-ethynyldithiane 1-oxide.
What is the SMILES notation for 4-ethynyldithiane 1-oxide?
The canonical SMILES for 4-ethynyldithiane 1-oxide is C#CC1CCS(=O)SC1.
What is the InChIKey of 4-ethynyldithiane 1-oxide?
The InChIKey is INHAMMPHXRBBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS2/c1-2-6-3-4-9(7)8-5-6/h1,6H,3-5H2.
What are the key properties of 4-ethynyldithiane 1-oxide?
4-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 4-ethynyldithiane 1-oxide is sourced from PubChem (CID 88889866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).