5-ethynyl-6,6-dimethyloxadithiane 2,2-dioxide

C7H10O3S2 — CID 89441994

IUPAC5-ethynyl-6,6-dimethyloxadithiane 2,2-dioxide
SMILESC#CC1CSS(=O)(=O)OC1(C)C
InChIInChI=1S/C7H10O3S2/c1-4-6-5-11-12(8,9)10-7(6,2)3/h1,6H,5H2,2-3H3
InChIKeyLQNSWWPYAHJHRF-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.02
Rot. Bonds

About 5-ethynyl-6,6-dimethyloxadithiane 2,2-dioxide

5-ethynyl-6,6-dimethyloxadithiane 2,2-dioxide (PubChem CID 89441994) has the molecular formula C7H10O3S2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 5-ethynyl-6,6-dimethyloxadithiane 2,2-dioxide.

Molecular Properties

Compound Name5-ethynyl-6,6-dimethyloxadithiane 2,2-dioxide
PubChem CID89441994
Molecular FormulaC7H10O3S2
Molecular Weight206.29 g/mol
Exact Mass206.01
IUPAC Name5-ethynyl-6,6-dimethyloxadithiane 2,2-dioxide
SMILESC#CC1CSS(=O)(=O)OC1(C)C
InChIInChI=1S/C7H10O3S2/c1-4-6-5-11-12(8,9)10-7(6,2)3/h1,6H,5H2,2-3H3
InChIKeyLQNSWWPYAHJHRF-UHFFFAOYSA-N
XLogP1.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethynyl-6,6-dimethyloxadithiane 2,2-dioxide?
The IUPAC name of 5-ethynyl-6,6-dimethyloxadithiane 2,2-dioxide (CID 89441994) is 5-ethynyl-6,6-dimethyloxadithiane 2,2-dioxide.
What is the SMILES notation for 5-ethynyl-6,6-dimethyloxadithiane 2,2-dioxide?
The canonical SMILES for 5-ethynyl-6,6-dimethyloxadithiane 2,2-dioxide is C#CC1CSS(=O)(=O)OC1(C)C.
What is the InChIKey of 5-ethynyl-6,6-dimethyloxadithiane 2,2-dioxide?
The InChIKey is LQNSWWPYAHJHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S2/c1-4-6-5-11-12(8,9)10-7(6,2)3/h1,6H,5H2,2-3H3.
What are the key properties of 5-ethynyl-6,6-dimethyloxadithiane 2,2-dioxide?
5-ethynyl-6,6-dimethyloxadithiane 2,2-dioxide has a molecular weight of 206.29 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-6,6-dimethyloxadithiane 2,2-dioxide is sourced from PubChem (CID 89441994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).