4-ethynyl-5-methyl-1,3,2-dioxathiolane 2-oxide

C5H6O3S — CID 88889846

IUPAC4-ethynyl-5-methyl-1,3,2-dioxathiolane 2-oxide
SMILESC#CC1OS(=O)OC1C
InChIInChI=1S/C5H6O3S/c1-3-5-4(2)7-9(6)8-5/h1,4-5H,2H3
InChIKeyCGZKVQQSWNBHBW-UHFFFAOYSA-N
MW146.17 g/mol
LogP0.00
Rot. Bonds

About 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2-oxide

4-ethynyl-5-methyl-1,3,2-dioxathiolane 2-oxide (PubChem CID 88889846) has the molecular formula C5H6O3S and a molecular weight of 146.17 g/mol. Its IUPAC name is 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-5-methyl-1,3,2-dioxathiolane 2-oxide
PubChem CID88889846
Molecular FormulaC5H6O3S
Molecular Weight146.17 g/mol
Exact Mass146.00
IUPAC Name4-ethynyl-5-methyl-1,3,2-dioxathiolane 2-oxide
SMILESC#CC1OS(=O)OC1C
InChIInChI=1S/C5H6O3S/c1-3-5-4(2)7-9(6)8-5/h1,4-5H,2H3
InChIKeyCGZKVQQSWNBHBW-UHFFFAOYSA-N
XLogP0.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 50.00
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-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-1,3,2-dioxathiolane 2-oxide
CID 88890005
5-Ethynyl-4,4-dimethyl-1,3,2-dioxathiolane 2-oxide
CID 88890213
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

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2-oxide (CID 88889846) is 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2-oxide is C#CC1OS(=O)OC1C.
What is the InChIKey of 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2-oxide?
The InChIKey is CGZKVQQSWNBHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3S/c1-3-5-4(2)7-9(6)8-5/h1,4-5H,2H3.
What are the key properties of 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2-oxide?
4-ethynyl-5-methyl-1,3,2-dioxathiolane 2-oxide has a molecular weight of 146.17 g/mol, XLogP of 0.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 88889846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).