4-ethyl-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide

C6H8O4S — CID 88890128

IUPAC4-ethyl-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide
SMILESC#CC1OS(=O)(=O)OC1CC
InChIInChI=1S/C6H8O4S/c1-3-5-6(4-2)10-11(7,8)9-5/h1,5-6H,4H2,2H3
InChIKeyAXOIELRXKQNCEV-UHFFFAOYSA-N
MW176.19 g/mol
LogP0.06
Rot. Bonds1

About 4-ethyl-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide

4-ethyl-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide (PubChem CID 88890128) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is 4-ethyl-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4-ethyl-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide
PubChem CID88890128
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Name4-ethyl-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide
SMILESC#CC1OS(=O)(=O)OC1CC
InChIInChI=1S/C6H8O4S/c1-3-5-6(4-2)10-11(7,8)9-5/h1,5-6H,4H2,2H3
InChIKeyAXOIELRXKQNCEV-UHFFFAOYSA-N
XLogP0.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-ethyl-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide?
The IUPAC name of 4-ethyl-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide (CID 88890128) is 4-ethyl-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide.
What is the SMILES notation for 4-ethyl-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide?
The canonical SMILES for 4-ethyl-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide is C#CC1OS(=O)(=O)OC1CC.
What is the InChIKey of 4-ethyl-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide?
The InChIKey is AXOIELRXKQNCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4S/c1-3-5-6(4-2)10-11(7,8)9-5/h1,5-6H,4H2,2H3.
What are the key properties of 4-ethyl-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide?
4-ethyl-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide has a molecular weight of 176.19 g/mol, XLogP of 0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide is sourced from PubChem (CID 88890128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).