5-ethynyl-4,4-dimethyl-1,3,2-dioxathiolane 2-oxide

C6H8O3S — CID 88890213

IUPAC5-ethynyl-4,4-dimethyl-1,3,2-dioxathiolane 2-oxide
SMILESC#CC1OS(=O)OC1(C)C
InChIInChI=1S/C6H8O3S/c1-4-5-6(2,3)9-10(7)8-5/h1,5H,2-3H3
InChIKeyMVIDEZXAHDAEGO-UHFFFAOYSA-N
MW160.19 g/mol
LogP0.39
Rot. Bonds

About 5-ethynyl-4,4-dimethyl-1,3,2-dioxathiolane 2-oxide

5-ethynyl-4,4-dimethyl-1,3,2-dioxathiolane 2-oxide (PubChem CID 88890213) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is 5-ethynyl-4,4-dimethyl-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name5-ethynyl-4,4-dimethyl-1,3,2-dioxathiolane 2-oxide
PubChem CID88890213
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name5-ethynyl-4,4-dimethyl-1,3,2-dioxathiolane 2-oxide
SMILESC#CC1OS(=O)OC1(C)C
InChIInChI=1S/C6H8O3S/c1-4-5-6(2,3)9-10(7)8-5/h1,5H,2-3H3
InChIKeyMVIDEZXAHDAEGO-UHFFFAOYSA-N
XLogP0.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-4,4-dimethyl-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of 5-ethynyl-4,4-dimethyl-1,3,2-dioxathiolane 2-oxide (CID 88890213) is 5-ethynyl-4,4-dimethyl-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for 5-ethynyl-4,4-dimethyl-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for 5-ethynyl-4,4-dimethyl-1,3,2-dioxathiolane 2-oxide is C#CC1OS(=O)OC1(C)C.
What is the InChIKey of 5-ethynyl-4,4-dimethyl-1,3,2-dioxathiolane 2-oxide?
The InChIKey is MVIDEZXAHDAEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S/c1-4-5-6(2,3)9-10(7)8-5/h1,5H,2-3H3.
What are the key properties of 5-ethynyl-4,4-dimethyl-1,3,2-dioxathiolane 2-oxide?
5-ethynyl-4,4-dimethyl-1,3,2-dioxathiolane 2-oxide has a molecular weight of 160.19 g/mol, XLogP of 0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-4,4-dimethyl-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 88890213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).