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

C5H6O4S — CID 88889602

IUPAC4-ethynyl-5-methyl-1,3,2-dioxathiolane 2,2-dioxide
SMILESC#CC1OS(=O)(=O)OC1C
InChIInChI=1S/C5H6O4S/c1-3-5-4(2)8-10(6,7)9-5/h1,4-5H,2H3
InChIKeyBUCNPBGMIYSTEC-UHFFFAOYSA-N
MW162.17 g/mol
LogP-0.33
Rot. Bonds

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

4-ethynyl-5-methyl-1,3,2-dioxathiolane 2,2-dioxide (PubChem CID 88889602) has the molecular formula C5H6O4S and a molecular weight of 162.17 g/mol. Its IUPAC name is 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4-ethynyl-5-methyl-1,3,2-dioxathiolane 2,2-dioxide
PubChem CID88889602
Molecular FormulaC5H6O4S
Molecular Weight162.17 g/mol
Exact Mass162.00
IUPAC Name4-ethynyl-5-methyl-1,3,2-dioxathiolane 2,2-dioxide
SMILESC#CC1OS(=O)(=O)OC1C
InChIInChI=1S/C5H6O4S/c1-3-5-4(2)8-10(6,7)9-5/h1,4-5H,2H3
InChIKeyBUCNPBGMIYSTEC-UHFFFAOYSA-N
XLogP-0.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2,2-dioxide?
The IUPAC name of 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2,2-dioxide (CID 88889602) is 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2,2-dioxide.
What is the SMILES notation for 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2,2-dioxide?
The canonical SMILES for 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2,2-dioxide is C#CC1OS(=O)(=O)OC1C.
What is the InChIKey of 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2,2-dioxide?
The InChIKey is BUCNPBGMIYSTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4S/c1-3-5-4(2)8-10(6,7)9-5/h1,4-5H,2H3.
What are the key properties of 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2,2-dioxide?
4-ethynyl-5-methyl-1,3,2-dioxathiolane 2,2-dioxide has a molecular weight of 162.17 g/mol, XLogP of -0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-5-methyl-1,3,2-dioxathiolane 2,2-dioxide is sourced from PubChem (CID 88889602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).