prop-2-enyl (2S,4R)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate

C11H16O5S — CID 10706463

IUPACprop-2-enyl (2S,4R)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)O[C@H](OCC)C[S@]1=O
InChIInChI=1S/C11H16O5S/c1-4-6-15-11(12)10-8(3)16-9(14-5-2)7-17(10)13/h4,9H,1,5-7H2,2-3H3/t9-,17+/m0/s1
InChIKeyMQLXGNDVMQNGMA-HUTHGQBESA-N
MW260.31 g/mol
LogP1.09
Rot. Bonds5

About prop-2-enyl (2S,4R)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate

prop-2-enyl (2S,4R)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate (PubChem CID 10706463) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is prop-2-enyl (2S,4R)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4R)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate
PubChem CID10706463
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Nameprop-2-enyl (2S,4R)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)O[C@H](OCC)C[S@]1=O
InChIInChI=1S/C11H16O5S/c1-4-6-15-11(12)10-8(3)16-9(14-5-2)7-17(10)13/h4,9H,1,5-7H2,2-3H3/t9-,17+/m0/s1
InChIKeyMQLXGNDVMQNGMA-HUTHGQBESA-N
XLogP1.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4R)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The IUPAC name of prop-2-enyl (2S,4R)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate (CID 10706463) is prop-2-enyl (2S,4R)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4R)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4R)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate is C=CCOC(=O)C1=C(C)O[C@H](OCC)C[S@]1=O.
What is the InChIKey of prop-2-enyl (2S,4R)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The InChIKey is MQLXGNDVMQNGMA-HUTHGQBESA-N. The full InChI is InChI=1S/C11H16O5S/c1-4-6-15-11(12)10-8(3)16-9(14-5-2)7-17(10)13/h4,9H,1,5-7H2,2-3H3/t9-,17+/m0/s1.
What are the key properties of prop-2-enyl (2S,4R)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
prop-2-enyl (2S,4R)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate has a molecular weight of 260.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4R)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate is sourced from PubChem (CID 10706463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).