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

C4H4O2S2 — CID 89445720

IUPAC4-ethynyl-2-sulfanylidene-1,3,2-dioxathiolane
SMILESC#CC1COS(=S)O1
InChIInChI=1S/C4H4O2S2/c1-2-4-3-5-8(7)6-4/h1,4H,3H2
InChIKeyCSYHGQIBXHZZBH-UHFFFAOYSA-N
MW148.21 g/mol
LogP-0.05
Rot. Bonds

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

4-ethynyl-2-sulfanylidene-1,3,2-dioxathiolane (PubChem CID 89445720) has the molecular formula C4H4O2S2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 4-ethynyl-2-sulfanylidene-1,3,2-dioxathiolane.

Molecular Properties

Compound Name4-ethynyl-2-sulfanylidene-1,3,2-dioxathiolane
PubChem CID89445720
Molecular FormulaC4H4O2S2
Molecular Weight148.21 g/mol
Exact Mass147.97
IUPAC Name4-ethynyl-2-sulfanylidene-1,3,2-dioxathiolane
SMILESC#CC1COS(=S)O1
InChIInChI=1S/C4H4O2S2/c1-2-4-3-5-8(7)6-4/h1,4H,3H2
InChIKeyCSYHGQIBXHZZBH-UHFFFAOYSA-N
XLogP-0.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
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-2,2-bis(sulfanylidene)-1,3,2-dioxathiolane
CID 89445738
4-Ethynyl-2-sulfanylidene-1,3,2-dioxathiolane 2-oxide
CID 89445755
4,5-Diethynyl-2-sulfanylidene-1,3,2-dioxathiolane
CID 89446404
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-ethynyl-2-sulfanylidene-1,3,2-dioxathiolane?
The IUPAC name of 4-ethynyl-2-sulfanylidene-1,3,2-dioxathiolane (CID 89445720) is 4-ethynyl-2-sulfanylidene-1,3,2-dioxathiolane.
What is the SMILES notation for 4-ethynyl-2-sulfanylidene-1,3,2-dioxathiolane?
The canonical SMILES for 4-ethynyl-2-sulfanylidene-1,3,2-dioxathiolane is C#CC1COS(=S)O1.
What is the InChIKey of 4-ethynyl-2-sulfanylidene-1,3,2-dioxathiolane?
The InChIKey is CSYHGQIBXHZZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O2S2/c1-2-4-3-5-8(7)6-4/h1,4H,3H2.
What are the key properties of 4-ethynyl-2-sulfanylidene-1,3,2-dioxathiolane?
4-ethynyl-2-sulfanylidene-1,3,2-dioxathiolane has a molecular weight of 148.21 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-ethynyl-2-sulfanylidene-1,3,2-dioxathiolane is sourced from PubChem (CID 89445720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).