5-ethynyl-6-methyloxathiane 2,2-dioxide

C7H10O3S — CID 89446241

IUPAC5-ethynyl-6-methyloxathiane 2,2-dioxide
SMILESC#CC1CCS(=O)(=O)OC1C
InChIInChI=1S/C7H10O3S/c1-3-7-4-5-11(8,9)10-6(7)2/h1,6-7H,4-5H2,2H3
InChIKeyAOFVGXHUJVVTBH-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.37
Rot. Bonds

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

5-ethynyl-6-methyloxathiane 2,2-dioxide (PubChem CID 89446241) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is 5-ethynyl-6-methyloxathiane 2,2-dioxide.

Molecular Properties

Compound Name5-ethynyl-6-methyloxathiane 2,2-dioxide
PubChem CID89446241
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Name5-ethynyl-6-methyloxathiane 2,2-dioxide
SMILESC#CC1CCS(=O)(=O)OC1C
InChIInChI=1S/C7H10O3S/c1-3-7-4-5-11(8,9)10-6(7)2/h1,6-7H,4-5H2,2H3
InChIKeyAOFVGXHUJVVTBH-UHFFFAOYSA-N
XLogP0.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-chlorooxathiolane 2,2-dioxide
CID 118871827
5-ethynyl-4-fluorooxathiolane 2,2-dioxide
CID 88889801
5-ethynyl-3-methyloxathiolane 2,2-dioxide
CID 89445891
5-ethynyl-2-sulfanylideneoxathiolane 2-oxide
CID 88889647
5-methyloxathiepane 2,2-dioxide
CID 89251453
4-ethynyl-5-methyldithiane 1,1-dioxide
CID 89446079
(1R)-1-ethynyl-2-methylcyclohexane
CID 145137391
1-ethynyl-2,3-dimethylcyclopentane
CID 147716049
4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide
CID 18615681
1,1-dioxo-N-prop-2-ynylthian-4-amine
CID 43511413
4-ethynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 88889496
4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide
CID 89442055

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-methyloxathiane 2,2-dioxide?
The IUPAC name of 5-ethynyl-6-methyloxathiane 2,2-dioxide (CID 89446241) is 5-ethynyl-6-methyloxathiane 2,2-dioxide.
What is the SMILES notation for 5-ethynyl-6-methyloxathiane 2,2-dioxide?
The canonical SMILES for 5-ethynyl-6-methyloxathiane 2,2-dioxide is C#CC1CCS(=O)(=O)OC1C.
What is the InChIKey of 5-ethynyl-6-methyloxathiane 2,2-dioxide?
The InChIKey is AOFVGXHUJVVTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S/c1-3-7-4-5-11(8,9)10-6(7)2/h1,6-7H,4-5H2,2H3.
What are the key properties of 5-ethynyl-6-methyloxathiane 2,2-dioxide?
5-ethynyl-6-methyloxathiane 2,2-dioxide has a molecular weight of 174.22 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-6-methyloxathiane 2,2-dioxide is sourced from PubChem (CID 89446241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).