diethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate

C13H20O5S — CID 92836097

IUPACdiethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@H](C)S[C@H]1C
InChIInChI=1S/C13H20O5S/c1-5-17-12(15)9-7(3)19-8(4)10(11(9)14)13(16)18-6-2/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10+/m0/s1
InChIKeyDTCBUAQEHFOPCO-AATLWQCWSA-N
MW288.37 g/mol
LogP1.44
Rot. Bonds4

About diethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate

diethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate (PubChem CID 92836097) has the molecular formula C13H20O5S and a molecular weight of 288.37 g/mol. Its IUPAC name is diethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
PubChem CID92836097
Molecular FormulaC13H20O5S
Molecular Weight288.37 g/mol
Exact Mass288.10
IUPAC Namediethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@H](C)S[C@H]1C
InChIInChI=1S/C13H20O5S/c1-5-17-12(15)9-7(3)19-8(4)10(11(9)14)13(16)18-6-2/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10+/m0/s1
InChIKeyDTCBUAQEHFOPCO-AATLWQCWSA-N
XLogP1.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[2-(ethylthio)propyl]-4,6-dioxocyclohexanecarboxylate
CID 2834786
Ethyl 2-methyl-3-oxothiane-2-carboxylate
CID 155820031
5-Oxo-tetrahydro-thiopyran-2,2-dicarboxylic acid diethyl ester
CID 14792538
Ethyl 4-oxo-2-propylthiolane-3-carboxylate
CID 13442800
Methyl 4-methyl-3-oxothiane-2-carboxylate
CID 21519989
Ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate
CID 54506284
Ethyl 3-Oxo-3-(tetrahydro-2H-thiopyran-4-yl)propanoate
CID 69929626
Ethyl 3-oxo-3-(thian-4-yl)propanoate
CID 123912559
Methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate
CID 134423935
trans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate
CID 788405
trans-ethyl (1R,2R)-2-[(2S)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate
CID 1240323
diethyl 2,6-dimethyl-4-oxotetrahydro-2H-thiopyran-3,5-dicarboxylate
CID 4337865

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate?
The IUPAC name of diethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate (CID 92836097) is diethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate.
What is the SMILES notation for diethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate?
The canonical SMILES for diethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate is CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@H](C)S[C@H]1C.
What is the InChIKey of diethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate?
The InChIKey is DTCBUAQEHFOPCO-AATLWQCWSA-N. The full InChI is InChI=1S/C13H20O5S/c1-5-17-12(15)9-7(3)19-8(4)10(11(9)14)13(16)18-6-2/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10+/m0/s1.
What are the key properties of diethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate?
diethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate has a molecular weight of 288.37 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate is sourced from PubChem (CID 92836097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).