4,5-diethynyl-1,3,2-dioxathiolane 2,2-dioxide

C6H4O4S — CID 89442078

IUPAC4,5-diethynyl-1,3,2-dioxathiolane 2,2-dioxide
SMILESC#CC1OS(=O)(=O)OC1C#C
InChIInChI=1S/C6H4O4S/c1-3-5-6(4-2)10-11(7,8)9-5/h1-2,5-6H
InChIKeyQLVYYALPDLTWNM-UHFFFAOYSA-N
MW172.16 g/mol
LogP-0.72
Rot. Bonds

About 4,5-diethynyl-1,3,2-dioxathiolane 2,2-dioxide

4,5-diethynyl-1,3,2-dioxathiolane 2,2-dioxide (PubChem CID 89442078) has the molecular formula C6H4O4S and a molecular weight of 172.16 g/mol. Its IUPAC name is 4,5-diethynyl-1,3,2-dioxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4,5-diethynyl-1,3,2-dioxathiolane 2,2-dioxide
PubChem CID89442078
Molecular FormulaC6H4O4S
Molecular Weight172.16 g/mol
Exact Mass171.98
IUPAC Name4,5-diethynyl-1,3,2-dioxathiolane 2,2-dioxide
SMILESC#CC1OS(=O)(=O)OC1C#C
InChIInChI=1S/C6H4O4S/c1-3-5-6(4-2)10-11(7,8)9-5/h1-2,5-6H
InChIKeyQLVYYALPDLTWNM-UHFFFAOYSA-N
XLogP-0.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Ethynyl-4-fluoro-1,3,2-dioxathiolane 2,2-dioxide
CID 88889734
4-(2-Fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide
CID 88889769
4-Ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide
CID 88890137
4-Ethynyl-5-fluoro-1,3,2-dioxathiolane 2,2-dioxide
CID 89446147
4-Ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide
CID 89449786
4-(Difluoromethyl)-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 89760026
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-Ethynyl-1,3,2-dioxathiolane 2-oxide
CID 88890005
4-Ethyl-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 88890128

Frequently Asked Questions

What is the IUPAC name of 4,5-diethynyl-1,3,2-dioxathiolane 2,2-dioxide?
The IUPAC name of 4,5-diethynyl-1,3,2-dioxathiolane 2,2-dioxide (CID 89442078) is 4,5-diethynyl-1,3,2-dioxathiolane 2,2-dioxide.
What is the SMILES notation for 4,5-diethynyl-1,3,2-dioxathiolane 2,2-dioxide?
The canonical SMILES for 4,5-diethynyl-1,3,2-dioxathiolane 2,2-dioxide is C#CC1OS(=O)(=O)OC1C#C.
What is the InChIKey of 4,5-diethynyl-1,3,2-dioxathiolane 2,2-dioxide?
The InChIKey is QLVYYALPDLTWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O4S/c1-3-5-6(4-2)10-11(7,8)9-5/h1-2,5-6H.
What are the key properties of 4,5-diethynyl-1,3,2-dioxathiolane 2,2-dioxide?
4,5-diethynyl-1,3,2-dioxathiolane 2,2-dioxide has a molecular weight of 172.16 g/mol, XLogP of -0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-1,3,2-dioxathiolane 2,2-dioxide is sourced from PubChem (CID 89442078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).