4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide

C8H12O3S — CID 89442055

IUPAC4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide
SMILESC#CC1CS(=O)(=O)OCC1(C)C
InChIInChI=1S/C8H12O3S/c1-4-7-5-12(9,10)11-6-8(7,2)3/h1,7H,5-6H2,2-3H3
InChIKeySCWOOUSHVBZGCC-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.62
Rot. Bonds

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

4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide (PubChem CID 89442055) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide.

Molecular Properties

Compound Name4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide
PubChem CID89442055
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide
SMILESC#CC1CS(=O)(=O)OCC1(C)C
InChIInChI=1S/C8H12O3S/c1-4-7-5-12(9,10)11-6-8(7,2)3/h1,7H,5-6H2,2-3H3
InChIKeySCWOOUSHVBZGCC-UHFFFAOYSA-N
XLogP0.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.62
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

4-ethynyl-3,3-dimethylthiolane 1-oxide
CID 89445769
4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide
CID 172548148
5-ethynyl-4-fluorooxathiolane 2,2-dioxide
CID 88889801
(1S)-2-ethynyl-1-methylcyclobutan-1-amine
CID 58853073
4-ethynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 88889496
4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide
CID 89442160
5-ethynyl-6-methyloxathiane 2,2-dioxide
CID 89446241
5-ethynyl-2-methylthiazinane 1,1-dioxide
CID 89442289
(4R)-2,2-dioxooxathiolan-4-amine
CID 131187842
5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide
CID 89446360
(6R)-6-ethynyl-5,5-dimethyl-1,3-oxazinan-2-one
CID 129497488
6-ethynyl-5,5-dimethyl-1,3-oxazinan-2-one
CID 121207290

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide?
The IUPAC name of 4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide (CID 89442055) is 4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide.
What is the SMILES notation for 4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide?
The canonical SMILES for 4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide is C#CC1CS(=O)(=O)OCC1(C)C.
What is the InChIKey of 4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide?
The InChIKey is SCWOOUSHVBZGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-4-7-5-12(9,10)11-6-8(7,2)3/h1,7H,5-6H2,2-3H3.
What are the key properties of 4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide?
4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide has a molecular weight of 188.25 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide is sourced from PubChem (CID 89442055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).