prop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate

C7H8O6S — CID 134599794

IUPACprop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
SMILESC#CCOC(=O)C1OS(=O)(=O)OC1C
InChIInChI=1S/C7H8O6S/c1-3-4-11-7(8)6-5(2)12-14(9,10)13-6/h1,5-6H,4H2,2H3
InChIKeyMXWBSJPFQTYKGX-UHFFFAOYSA-N
MW220.20 g/mol
LogP-0.79
Rot. Bonds2

About prop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate

prop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate (PubChem CID 134599794) has the molecular formula C7H8O6S and a molecular weight of 220.20 g/mol. Its IUPAC name is prop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
PubChem CID134599794
Molecular FormulaC7H8O6S
Molecular Weight220.20 g/mol
Exact Mass220.00
IUPAC Nameprop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
SMILESC#CCOC(=O)C1OS(=O)(=O)OC1C
InChIInChI=1S/C7H8O6S/c1-3-4-11-7(8)6-5(2)12-14(9,10)13-6/h1,5-6H,4H2,2H3
InChIKeyMXWBSJPFQTYKGX-UHFFFAOYSA-N
XLogP-0.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 prop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
The IUPAC name of prop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate (CID 134599794) is prop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate.
What is the SMILES notation for prop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
The canonical SMILES for prop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate is C#CCOC(=O)C1OS(=O)(=O)OC1C.
What is the InChIKey of prop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
The InChIKey is MXWBSJPFQTYKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6S/c1-3-4-11-7(8)6-5(2)12-14(9,10)13-6/h1,5-6H,4H2,2H3.
What are the key properties of prop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
prop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate has a molecular weight of 220.20 g/mol, XLogP of -0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate is sourced from PubChem (CID 134599794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).