diethyl (2S,3R,6S)-6-methoxy-3,6-dihydro-2H-thiopyran-2,3-dicarboxylate

C12H18O5S — CID 101028103

IUPACdiethyl (2S,3R,6S)-6-methoxy-3,6-dihydro-2H-thiopyran-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C=C[C@@H](OC)S[C@@H]1C(=O)OCC
InChIInChI=1S/C12H18O5S/c1-4-16-11(13)8-6-7-9(15-3)18-10(8)12(14)17-5-2/h6-10H,4-5H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyQHAFKPVRVOMVOO-GUBZILKMSA-N
MW274.34 g/mol
LogP1.37
Rot. Bonds5

About diethyl (2S,3R,6S)-6-methoxy-3,6-dihydro-2H-thiopyran-2,3-dicarboxylate

diethyl (2S,3R,6S)-6-methoxy-3,6-dihydro-2H-thiopyran-2,3-dicarboxylate (PubChem CID 101028103) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is diethyl (2S,3R,6S)-6-methoxy-3,6-dihydro-2H-thiopyran-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3R,6S)-6-methoxy-3,6-dihydro-2H-thiopyran-2,3-dicarboxylate
PubChem CID101028103
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Namediethyl (2S,3R,6S)-6-methoxy-3,6-dihydro-2H-thiopyran-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C=C[C@@H](OC)S[C@@H]1C(=O)OCC
InChIInChI=1S/C12H18O5S/c1-4-16-11(13)8-6-7-9(15-3)18-10(8)12(14)17-5-2/h6-10H,4-5H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyQHAFKPVRVOMVOO-GUBZILKMSA-N
XLogP1.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 diethyl (2S,3R,6S)-6-methoxy-3,6-dihydro-2H-thiopyran-2,3-dicarboxylate?
The IUPAC name of diethyl (2S,3R,6S)-6-methoxy-3,6-dihydro-2H-thiopyran-2,3-dicarboxylate (CID 101028103) is diethyl (2S,3R,6S)-6-methoxy-3,6-dihydro-2H-thiopyran-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2S,3R,6S)-6-methoxy-3,6-dihydro-2H-thiopyran-2,3-dicarboxylate?
The canonical SMILES for diethyl (2S,3R,6S)-6-methoxy-3,6-dihydro-2H-thiopyran-2,3-dicarboxylate is CCOC(=O)[C@H]1C=C[C@@H](OC)S[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (2S,3R,6S)-6-methoxy-3,6-dihydro-2H-thiopyran-2,3-dicarboxylate?
The InChIKey is QHAFKPVRVOMVOO-GUBZILKMSA-N. The full InChI is InChI=1S/C12H18O5S/c1-4-16-11(13)8-6-7-9(15-3)18-10(8)12(14)17-5-2/h6-10H,4-5H2,1-3H3/t8-,9-,10-/m0/s1.
What are the key properties of diethyl (2S,3R,6S)-6-methoxy-3,6-dihydro-2H-thiopyran-2,3-dicarboxylate?
diethyl (2S,3R,6S)-6-methoxy-3,6-dihydro-2H-thiopyran-2,3-dicarboxylate has a molecular weight of 274.34 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R,6S)-6-methoxy-3,6-dihydro-2H-thiopyran-2,3-dicarboxylate is sourced from PubChem (CID 101028103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).