4-ethynyl-4,5-dimethyldithiane 1,1-dioxide

C8H12O2S2 — CID 88889795

IUPAC4-ethynyl-4,5-dimethyldithiane 1,1-dioxide
SMILESC#CC1(C)CSS(=O)(=O)CC1C
InChIInChI=1S/C8H12O2S2/c1-4-8(3)6-11-12(9,10)5-7(8)2/h1,7H,5-6H2,2-3H3
InChIKeySSKYTQANTSJVDS-UHFFFAOYSA-N
MW204.32 g/mol
LogP1.34
Rot. Bonds

About 4-ethynyl-4,5-dimethyldithiane 1,1-dioxide

4-ethynyl-4,5-dimethyldithiane 1,1-dioxide (PubChem CID 88889795) has the molecular formula C8H12O2S2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 4-ethynyl-4,5-dimethyldithiane 1,1-dioxide.

Molecular Properties

Compound Name4-ethynyl-4,5-dimethyldithiane 1,1-dioxide
PubChem CID88889795
Molecular FormulaC8H12O2S2
Molecular Weight204.32 g/mol
Exact Mass204.03
IUPAC Name4-ethynyl-4,5-dimethyldithiane 1,1-dioxide
SMILESC#CC1(C)CSS(=O)(=O)CC1C
InChIInChI=1S/C8H12O2S2/c1-4-8(3)6-11-12(9,10)5-7(8)2/h1,7H,5-6H2,2-3H3
InChIKeySSKYTQANTSJVDS-UHFFFAOYSA-N
XLogP1.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 51.34
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 4-ethynyl-4,5-dimethyldithiane 1,1-dioxide?
The IUPAC name of 4-ethynyl-4,5-dimethyldithiane 1,1-dioxide (CID 88889795) is 4-ethynyl-4,5-dimethyldithiane 1,1-dioxide.
What is the SMILES notation for 4-ethynyl-4,5-dimethyldithiane 1,1-dioxide?
The canonical SMILES for 4-ethynyl-4,5-dimethyldithiane 1,1-dioxide is C#CC1(C)CSS(=O)(=O)CC1C.
What is the InChIKey of 4-ethynyl-4,5-dimethyldithiane 1,1-dioxide?
The InChIKey is SSKYTQANTSJVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S2/c1-4-8(3)6-11-12(9,10)5-7(8)2/h1,7H,5-6H2,2-3H3.
What are the key properties of 4-ethynyl-4,5-dimethyldithiane 1,1-dioxide?
4-ethynyl-4,5-dimethyldithiane 1,1-dioxide has a molecular weight of 204.32 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-4,5-dimethyldithiane 1,1-dioxide is sourced from PubChem (CID 88889795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).