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

C4H4O3S — CID 88890005

IUPAC4-ethynyl-1,3,2-dioxathiolane 2-oxide
SMILESC#CC1COS(=O)O1
InChIInChI=1S/C4H4O3S/c1-2-4-3-6-8(5)7-4/h1,4H,3H2
InChIKeyBEBWHMIWDCDIOV-UHFFFAOYSA-N
MW132.14 g/mol
LogP-0.39
Rot. Bonds

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

4-ethynyl-1,3,2-dioxathiolane 2-oxide (PubChem CID 88890005) has the molecular formula C4H4O3S and a molecular weight of 132.14 g/mol. Its IUPAC name is 4-ethynyl-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-1,3,2-dioxathiolane 2-oxide
PubChem CID88890005
Molecular FormulaC4H4O3S
Molecular Weight132.14 g/mol
Exact Mass131.99
IUPAC Name4-ethynyl-1,3,2-dioxathiolane 2-oxide
SMILESC#CC1COS(=O)O1
InChIInChI=1S/C4H4O3S/c1-2-4-3-6-8(5)7-4/h1,4H,3H2
InChIKeyBEBWHMIWDCDIOV-UHFFFAOYSA-N
XLogP-0.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.14
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Ethynyl-5-fluoro-1,3,2-dioxathiolane 2-oxide
CID 88889775
4-Ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide
CID 88890137
4-Ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide
CID 89449786
4-(Difluoromethyl)-5-ethynyl-1,3,2-dioxathiolane 2-oxide
CID 89760028
4-Ethynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 88889496
4-Ethynyl-5-methyl-1,3,2-dioxathiolane 2,2-dioxide
CID 88889602
4-Prop-1-ynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 88889822
4-Ethynyl-5-methyl-1,3,2-dioxathiolane 2-oxide
CID 88889846
4,5-Diethynyl-2-sulfanylidene-1,3,2-dioxathiolane 2-oxide
CID 89442022
4,5-Diethynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 89442078
4-Ethynyl-2-sulfanylidene-1,3,2-dioxathiolane
CID 89445720
4-Ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiolane
CID 89445738

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of 4-ethynyl-1,3,2-dioxathiolane 2-oxide (CID 88890005) is 4-ethynyl-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for 4-ethynyl-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for 4-ethynyl-1,3,2-dioxathiolane 2-oxide is C#CC1COS(=O)O1.
What is the InChIKey of 4-ethynyl-1,3,2-dioxathiolane 2-oxide?
The InChIKey is BEBWHMIWDCDIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O3S/c1-2-4-3-6-8(5)7-4/h1,4H,3H2.
What are the key properties of 4-ethynyl-1,3,2-dioxathiolane 2-oxide?
4-ethynyl-1,3,2-dioxathiolane 2-oxide has a molecular weight of 132.14 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 4-ethynyl-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 88890005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).