dimethyl (2R,5S)-2,5-dimethyl-1,1-dioxo-2,5-dihydrothiophene-3,4-dicarboxylate

C10H14O6S — CID 134898147

IUPACdimethyl (2R,5S)-2,5-dimethyl-1,1-dioxo-2,5-dihydrothiophene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](C)S(=O)(=O)[C@@H]1C
InChIInChI=1S/C10H14O6S/c1-5-7(9(11)15-3)8(10(12)16-4)6(2)17(5,13)14/h5-6H,1-4H3/t5-,6+
InChIKeyXBAPRMWURSWVOY-OLQVQODUSA-N
MW262.28 g/mol
LogP-0.17
Rot. Bonds2

About dimethyl (2R,5S)-2,5-dimethyl-1,1-dioxo-2,5-dihydrothiophene-3,4-dicarboxylate

dimethyl (2R,5S)-2,5-dimethyl-1,1-dioxo-2,5-dihydrothiophene-3,4-dicarboxylate (PubChem CID 134898147) has the molecular formula C10H14O6S and a molecular weight of 262.28 g/mol. Its IUPAC name is dimethyl (2R,5S)-2,5-dimethyl-1,1-dioxo-2,5-dihydrothiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,5S)-2,5-dimethyl-1,1-dioxo-2,5-dihydrothiophene-3,4-dicarboxylate
PubChem CID134898147
Molecular FormulaC10H14O6S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Namedimethyl (2R,5S)-2,5-dimethyl-1,1-dioxo-2,5-dihydrothiophene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](C)S(=O)(=O)[C@@H]1C
InChIInChI=1S/C10H14O6S/c1-5-7(9(11)15-3)8(10(12)16-4)6(2)17(5,13)14/h5-6H,1-4H3/t5-,6+
InChIKeyXBAPRMWURSWVOY-OLQVQODUSA-N
XLogP-0.17
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,5S)-2,5-dimethyl-1,1-dioxo-2,5-dihydrothiophene-3,4-dicarboxylate?
The IUPAC name of dimethyl (2R,5S)-2,5-dimethyl-1,1-dioxo-2,5-dihydrothiophene-3,4-dicarboxylate (CID 134898147) is dimethyl (2R,5S)-2,5-dimethyl-1,1-dioxo-2,5-dihydrothiophene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,5S)-2,5-dimethyl-1,1-dioxo-2,5-dihydrothiophene-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,5S)-2,5-dimethyl-1,1-dioxo-2,5-dihydrothiophene-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H](C)S(=O)(=O)[C@@H]1C.
What is the InChIKey of dimethyl (2R,5S)-2,5-dimethyl-1,1-dioxo-2,5-dihydrothiophene-3,4-dicarboxylate?
The InChIKey is XBAPRMWURSWVOY-OLQVQODUSA-N. The full InChI is InChI=1S/C10H14O6S/c1-5-7(9(11)15-3)8(10(12)16-4)6(2)17(5,13)14/h5-6H,1-4H3/t5-,6+.
What are the key properties of dimethyl (2R,5S)-2,5-dimethyl-1,1-dioxo-2,5-dihydrothiophene-3,4-dicarboxylate?
dimethyl (2R,5S)-2,5-dimethyl-1,1-dioxo-2,5-dihydrothiophene-3,4-dicarboxylate has a molecular weight of 262.28 g/mol, XLogP of -0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5S)-2,5-dimethyl-1,1-dioxo-2,5-dihydrothiophene-3,4-dicarboxylate is sourced from PubChem (CID 134898147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).