4-ethynyl-4,5-dimethyloxathiane 2-oxide

C8H12O2S — CID 89446897

IUPAC4-ethynyl-4,5-dimethyloxathiane 2-oxide
SMILESC#CC1(C)CS(=O)OCC1C
InChIInChI=1S/C8H12O2S/c1-4-8(3)6-11(9)10-5-7(8)2/h1,7H,5-6H2,2-3H3
InChIKeyQWDMYJAOUSIPLO-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.96
Rot. Bonds

About 4-ethynyl-4,5-dimethyloxathiane 2-oxide

4-ethynyl-4,5-dimethyloxathiane 2-oxide (PubChem CID 89446897) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 4-ethynyl-4,5-dimethyloxathiane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-4,5-dimethyloxathiane 2-oxide
PubChem CID89446897
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name4-ethynyl-4,5-dimethyloxathiane 2-oxide
SMILESC#CC1(C)CS(=O)OCC1C
InChIInChI=1S/C8H12O2S/c1-4-8(3)6-11(9)10-5-7(8)2/h1,7H,5-6H2,2-3H3
InChIKeyQWDMYJAOUSIPLO-UHFFFAOYSA-N
XLogP0.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-2-methoxy-4,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide
CID 89442051
4-ethynyl-3,3-dimethylthiolane 1-oxide
CID 89445769
(4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one
CID 143325335
4-ethynyl-4,5-dimethyl-1,3-dioxane
CID 71434446
4-ethynyl-2-methoxy-4,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 89446919
(2S,3S)-2-ethynyl-2,3-dimethyloxirane
CID 23262330
CID 145231449
CID 145231449
(1S,2R,6S)-1-ethynyl-2-methyl-7-oxabicyclo[4.1.0]heptane
CID 131857036
cis-(1S,3S)-2-bromo-1-ethynyl-1,3-dimethylcyclopropane
CID 131208160
cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate
CID 12696061
2-ethynyl-2,5-dimethyloxolane
CID 156644115
4,5-diethynyl-1,3,2-dioxathiane 2-oxide
CID 89446455

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-4,5-dimethyloxathiane 2-oxide?
The IUPAC name of 4-ethynyl-4,5-dimethyloxathiane 2-oxide (CID 89446897) is 4-ethynyl-4,5-dimethyloxathiane 2-oxide.
What is the SMILES notation for 4-ethynyl-4,5-dimethyloxathiane 2-oxide?
The canonical SMILES for 4-ethynyl-4,5-dimethyloxathiane 2-oxide is C#CC1(C)CS(=O)OCC1C.
What is the InChIKey of 4-ethynyl-4,5-dimethyloxathiane 2-oxide?
The InChIKey is QWDMYJAOUSIPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-4-8(3)6-11(9)10-5-7(8)2/h1,7H,5-6H2,2-3H3.
What are the key properties of 4-ethynyl-4,5-dimethyloxathiane 2-oxide?
4-ethynyl-4,5-dimethyloxathiane 2-oxide has a molecular weight of 172.25 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-4,5-dimethyloxathiane 2-oxide is sourced from PubChem (CID 89446897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).