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

C7H10O6S — CID 134599801

IUPACprop-2-enyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
SMILESC=CCOC(=O)C1OS(=O)(=O)OC1C
InChIInChI=1S/C7H10O6S/c1-3-4-11-7(8)6-5(2)12-14(9,10)13-6/h3,5-6H,1,4H2,2H3
InChIKeyHRSSBSOGHLGMCA-UHFFFAOYSA-N
MW222.22 g/mol
LogP-0.24
Rot. Bonds3

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

prop-2-enyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate (PubChem CID 134599801) has the molecular formula C7H10O6S and a molecular weight of 222.22 g/mol. Its IUPAC name is prop-2-enyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
PubChem CID134599801
Molecular FormulaC7H10O6S
Molecular Weight222.22 g/mol
Exact Mass222.02
IUPAC Nameprop-2-enyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
SMILESC=CCOC(=O)C1OS(=O)(=O)OC1C
InChIInChI=1S/C7H10O6S/c1-3-4-11-7(8)6-5(2)12-14(9,10)13-6/h3,5-6H,1,4H2,2H3
InChIKeyHRSSBSOGHLGMCA-UHFFFAOYSA-N
XLogP-0.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
CID 134599794
prop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate
CID 19093089
prop-2-enyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 67297062
5-O-prop-2-enyl 4-O-prop-2-ynyl 1,3-dioxolane-4,5-dicarboxylate
CID 138700691
bis(prop-2-enyl) 4-methylcyclohexane-1,2-dicarboxylate
CID 21184997
prop-2-enyl (3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 100977628
prop-2-enyl oxetane-2-carboxylate
CID 174618210
bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 92525933
prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 87574212
prop-2-enyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate
CID 102356998
prop-2-enyl 3-oxooxetane-2-carboxylate
CID 175402540
prop-2-enyl cyclododecanecarboxylate
CID 139624721

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
The IUPAC name of prop-2-enyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate (CID 134599801) is prop-2-enyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate.
What is the SMILES notation for prop-2-enyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
The canonical SMILES for prop-2-enyl 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-enyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
The InChIKey is HRSSBSOGHLGMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6S/c1-3-4-11-7(8)6-5(2)12-14(9,10)13-6/h3,5-6H,1,4H2,2H3.
What are the key properties of prop-2-enyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
prop-2-enyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate has a molecular weight of 222.22 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate is sourced from PubChem (CID 134599801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).