4-ethynyl-4H-1,3,2-dioxathiine 2-oxide

C5H4O3S — CID 88890062

IUPAC4-ethynyl-4H-1,3,2-dioxathiine 2-oxide
SMILESC#CC1C=COS(=O)O1
InChIInChI=1S/C5H4O3S/c1-2-5-3-4-7-9(6)8-5/h1,3-5H
InChIKeyPFJJHUOKYJQCKL-UHFFFAOYSA-N
MW144.15 g/mol
LogP0.13
Rot. Bonds

About 4-ethynyl-4H-1,3,2-dioxathiine 2-oxide

4-ethynyl-4H-1,3,2-dioxathiine 2-oxide (PubChem CID 88890062) has the molecular formula C5H4O3S and a molecular weight of 144.15 g/mol. Its IUPAC name is 4-ethynyl-4H-1,3,2-dioxathiine 2-oxide.

Molecular Properties

Compound Name4-ethynyl-4H-1,3,2-dioxathiine 2-oxide
PubChem CID88890062
Molecular FormulaC5H4O3S
Molecular Weight144.15 g/mol
Exact Mass143.99
IUPAC Name4-ethynyl-4H-1,3,2-dioxathiine 2-oxide
SMILESC#CC1C=COS(=O)O1
InChIInChI=1S/C5H4O3S/c1-2-5-3-4-7-9(6)8-5/h1,3-5H
InChIKeyPFJJHUOKYJQCKL-UHFFFAOYSA-N
XLogP0.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.15
LogP ≤ 50.13
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 4-ethynyl-4H-1,3,2-dioxathiine 2-oxide?
The IUPAC name of 4-ethynyl-4H-1,3,2-dioxathiine 2-oxide (CID 88890062) is 4-ethynyl-4H-1,3,2-dioxathiine 2-oxide.
What is the SMILES notation for 4-ethynyl-4H-1,3,2-dioxathiine 2-oxide?
The canonical SMILES for 4-ethynyl-4H-1,3,2-dioxathiine 2-oxide is C#CC1C=COS(=O)O1.
What is the InChIKey of 4-ethynyl-4H-1,3,2-dioxathiine 2-oxide?
The InChIKey is PFJJHUOKYJQCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O3S/c1-2-5-3-4-7-9(6)8-5/h1,3-5H.
What are the key properties of 4-ethynyl-4H-1,3,2-dioxathiine 2-oxide?
4-ethynyl-4H-1,3,2-dioxathiine 2-oxide has a molecular weight of 144.15 g/mol, XLogP of 0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-4H-1,3,2-dioxathiine 2-oxide is sourced from PubChem (CID 88890062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).