dimethyl (2R,6S)-1,1-dioxothiane-2,6-dicarboxylate

C9H14O6S — CID 66591617

IUPACdimethyl (2R,6S)-1,1-dioxothiane-2,6-dicarboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](C(=O)OC)S1(=O)=O
InChIInChI=1S/C9H14O6S/c1-14-8(10)6-4-3-5-7(9(11)15-2)16(6,12)13/h6-7H,3-5H2,1-2H3/t6-,7+
InChIKeyWMKPOVIEVGQUKD-KNVOCYPGSA-N
MW250.27 g/mol
LogP-0.33
Rot. Bonds2

About dimethyl (2R,6S)-1,1-dioxothiane-2,6-dicarboxylate

dimethyl (2R,6S)-1,1-dioxothiane-2,6-dicarboxylate (PubChem CID 66591617) has the molecular formula C9H14O6S and a molecular weight of 250.27 g/mol. Its IUPAC name is dimethyl (2R,6S)-1,1-dioxothiane-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,6S)-1,1-dioxothiane-2,6-dicarboxylate
PubChem CID66591617
Molecular FormulaC9H14O6S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Namedimethyl (2R,6S)-1,1-dioxothiane-2,6-dicarboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](C(=O)OC)S1(=O)=O
InChIInChI=1S/C9H14O6S/c1-14-8(10)6-4-3-5-7(9(11)15-2)16(6,12)13/h6-7H,3-5H2,1-2H3/t6-,7+
InChIKeyWMKPOVIEVGQUKD-KNVOCYPGSA-N
XLogP-0.33
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,6S)-1,1-dioxothiane-2,6-dicarboxylate?
The IUPAC name of dimethyl (2R,6S)-1,1-dioxothiane-2,6-dicarboxylate (CID 66591617) is dimethyl (2R,6S)-1,1-dioxothiane-2,6-dicarboxylate.
What is the SMILES notation for dimethyl (2R,6S)-1,1-dioxothiane-2,6-dicarboxylate?
The canonical SMILES for dimethyl (2R,6S)-1,1-dioxothiane-2,6-dicarboxylate is COC(=O)[C@H]1CCC[C@@H](C(=O)OC)S1(=O)=O.
What is the InChIKey of dimethyl (2R,6S)-1,1-dioxothiane-2,6-dicarboxylate?
The InChIKey is WMKPOVIEVGQUKD-KNVOCYPGSA-N. The full InChI is InChI=1S/C9H14O6S/c1-14-8(10)6-4-3-5-7(9(11)15-2)16(6,12)13/h6-7H,3-5H2,1-2H3/t6-,7+.
What are the key properties of dimethyl (2R,6S)-1,1-dioxothiane-2,6-dicarboxylate?
dimethyl (2R,6S)-1,1-dioxothiane-2,6-dicarboxylate has a molecular weight of 250.27 g/mol, XLogP of -0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,6S)-1,1-dioxothiane-2,6-dicarboxylate is sourced from PubChem (CID 66591617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).