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

C10H16O5S — CID 134877245

IUPACethyl (2S,4S)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@H](OCC)C[S@@]1=O
InChIInChI=1S/C10H16O5S/c1-4-13-8-6-16(12)9(7(3)15-8)10(11)14-5-2/h8H,4-6H2,1-3H3/t8-,16-/m0/s1
InChIKeyHXCRERBWLZXORO-PWJLMRLQSA-N
MW248.30 g/mol
LogP0.92
Rot. Bonds4

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

ethyl (2S,4S)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate (PubChem CID 134877245) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is ethyl (2S,4S)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate
PubChem CID134877245
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Nameethyl (2S,4S)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@H](OCC)C[S@@]1=O
InChIInChI=1S/C10H16O5S/c1-4-13-8-6-16(12)9(7(3)15-8)10(11)14-5-2/h8H,4-6H2,1-3H3/t8-,16-/m0/s1
InChIKeyHXCRERBWLZXORO-PWJLMRLQSA-N
XLogP0.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The IUPAC name of ethyl (2S,4S)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate (CID 134877245) is ethyl (2S,4S)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The canonical SMILES for ethyl (2S,4S)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate is CCOC(=O)C1=C(C)O[C@H](OCC)C[S@@]1=O.
What is the InChIKey of ethyl (2S,4S)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The InChIKey is HXCRERBWLZXORO-PWJLMRLQSA-N. The full InChI is InChI=1S/C10H16O5S/c1-4-13-8-6-16(12)9(7(3)15-8)10(11)14-5-2/h8H,4-6H2,1-3H3/t8-,16-/m0/s1.
What are the key properties of ethyl (2S,4S)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
ethyl (2S,4S)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate has a molecular weight of 248.30 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-2-ethoxy-6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate is sourced from PubChem (CID 134877245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).