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

C6H4O2S2 — CID 89446404

IUPAC4,5-diethynyl-2-sulfanylidene-1,3,2-dioxathiolane
SMILESC#CC1OS(=S)OC1C#C
InChIInChI=1S/C6H4O2S2/c1-3-5-6(4-2)8-10(9)7-5/h1-2,5-6H
InChIKeyYXQJMCBSRRAIDY-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.05
Rot. Bonds

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

4,5-diethynyl-2-sulfanylidene-1,3,2-dioxathiolane (PubChem CID 89446404) has the molecular formula C6H4O2S2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4,5-diethynyl-2-sulfanylidene-1,3,2-dioxathiolane.

Molecular Properties

Compound Name4,5-diethynyl-2-sulfanylidene-1,3,2-dioxathiolane
PubChem CID89446404
Molecular FormulaC6H4O2S2
Molecular Weight172.23 g/mol
Exact Mass171.97
IUPAC Name4,5-diethynyl-2-sulfanylidene-1,3,2-dioxathiolane
SMILESC#CC1OS(=S)OC1C#C
InChIInChI=1S/C6H4O2S2/c1-3-5-6(4-2)8-10(9)7-5/h1-2,5-6H
InChIKeyYXQJMCBSRRAIDY-UHFFFAOYSA-N
XLogP-0.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.05
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-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide
CID 88890137
4-Ethynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 88889496
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
4-Ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiolane
CID 89445738
4-Ethynyl-2-sulfanylidene-1,3,2-dioxathiolane 2-oxide
CID 89445755
4,5-Diethynyl-1,3,2-dioxathiolane 2-oxide
CID 89446700
4,5-Diethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiolane
CID 89446709
(2S)-4-ethynyl-1,3,2-dioxathiolane 2-oxide
CID 126687555

Frequently Asked Questions

What is the IUPAC name of 4,5-diethynyl-2-sulfanylidene-1,3,2-dioxathiolane?
The IUPAC name of 4,5-diethynyl-2-sulfanylidene-1,3,2-dioxathiolane (CID 89446404) is 4,5-diethynyl-2-sulfanylidene-1,3,2-dioxathiolane.
What is the SMILES notation for 4,5-diethynyl-2-sulfanylidene-1,3,2-dioxathiolane?
The canonical SMILES for 4,5-diethynyl-2-sulfanylidene-1,3,2-dioxathiolane is C#CC1OS(=S)OC1C#C.
What is the InChIKey of 4,5-diethynyl-2-sulfanylidene-1,3,2-dioxathiolane?
The InChIKey is YXQJMCBSRRAIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2S2/c1-3-5-6(4-2)8-10(9)7-5/h1-2,5-6H.
What are the key properties of 4,5-diethynyl-2-sulfanylidene-1,3,2-dioxathiolane?
4,5-diethynyl-2-sulfanylidene-1,3,2-dioxathiolane has a molecular weight of 172.23 g/mol, XLogP of -0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-2-sulfanylidene-1,3,2-dioxathiolane is sourced from PubChem (CID 89446404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).