4-ethynyl-1,3,2-dioxathiolane

C4H4O2S — CID 137497852

IUPAC4-ethynyl-1,3,2-dioxathiolane
SMILESC#CC1COSO1
InChIInChI=1S/C4H4O2S/c1-2-4-3-5-7-6-4/h1,4H,3H2
InChIKeyBVJOLDRJCDGHGB-UHFFFAOYSA-N
MW116.14 g/mol
LogP0.60
Rot. Bonds

About 4-ethynyl-1,3,2-dioxathiolane

4-ethynyl-1,3,2-dioxathiolane (PubChem CID 137497852) has the molecular formula C4H4O2S and a molecular weight of 116.14 g/mol. Its IUPAC name is 4-ethynyl-1,3,2-dioxathiolane.

Molecular Properties

Compound Name4-ethynyl-1,3,2-dioxathiolane
PubChem CID137497852
Molecular FormulaC4H4O2S
Molecular Weight116.14 g/mol
Exact Mass115.99
IUPAC Name4-ethynyl-1,3,2-dioxathiolane
SMILESC#CC1COSO1
InChIInChI=1S/C4H4O2S/c1-2-4-3-5-7-6-4/h1,4H,3H2
InChIKeyBVJOLDRJCDGHGB-UHFFFAOYSA-N
XLogP0.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.14
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1,3,2-dioxathiolane?
The IUPAC name of 4-ethynyl-1,3,2-dioxathiolane (CID 137497852) is 4-ethynyl-1,3,2-dioxathiolane.
What is the SMILES notation for 4-ethynyl-1,3,2-dioxathiolane?
The canonical SMILES for 4-ethynyl-1,3,2-dioxathiolane is C#CC1COSO1.
What is the InChIKey of 4-ethynyl-1,3,2-dioxathiolane?
The InChIKey is BVJOLDRJCDGHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O2S/c1-2-4-3-5-7-6-4/h1,4H,3H2.
What are the key properties of 4-ethynyl-1,3,2-dioxathiolane?
4-ethynyl-1,3,2-dioxathiolane has a molecular weight of 116.14 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1,3,2-dioxathiolane is sourced from PubChem (CID 137497852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).