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

C6H4O3S — CID 89446700

IUPAC4,5-diethynyl-1,3,2-dioxathiolane 2-oxide
SMILESC#CC1OS(=O)OC1C#C
InChIInChI=1S/C6H4O3S/c1-3-5-6(4-2)9-10(7)8-5/h1-2,5-6H
InChIKeyPBMCDGFWVYRAEM-UHFFFAOYSA-N
MW156.16 g/mol
LogP-0.38
Rot. Bonds

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

4,5-diethynyl-1,3,2-dioxathiolane 2-oxide (PubChem CID 89446700) has the molecular formula C6H4O3S and a molecular weight of 156.16 g/mol. Its IUPAC name is 4,5-diethynyl-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name4,5-diethynyl-1,3,2-dioxathiolane 2-oxide
PubChem CID89446700
Molecular FormulaC6H4O3S
Molecular Weight156.16 g/mol
Exact Mass155.99
IUPAC Name4,5-diethynyl-1,3,2-dioxathiolane 2-oxide
SMILESC#CC1OS(=O)OC1C#C
InChIInChI=1S/C6H4O3S/c1-3-5-6(4-2)9-10(7)8-5/h1-2,5-6H
InChIKeyPBMCDGFWVYRAEM-UHFFFAOYSA-N
XLogP-0.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 5-0.38
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-Ethynyl-1,3,2-dioxathiolane 2-oxide
CID 88890005
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

Frequently Asked Questions

What is the IUPAC name of 4,5-diethynyl-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of 4,5-diethynyl-1,3,2-dioxathiolane 2-oxide (CID 89446700) is 4,5-diethynyl-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for 4,5-diethynyl-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for 4,5-diethynyl-1,3,2-dioxathiolane 2-oxide is C#CC1OS(=O)OC1C#C.
What is the InChIKey of 4,5-diethynyl-1,3,2-dioxathiolane 2-oxide?
The InChIKey is PBMCDGFWVYRAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O3S/c1-3-5-6(4-2)9-10(7)8-5/h1-2,5-6H.
What are the key properties of 4,5-diethynyl-1,3,2-dioxathiolane 2-oxide?
4,5-diethynyl-1,3,2-dioxathiolane 2-oxide has a molecular weight of 156.16 g/mol, XLogP of -0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 89446700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).