dimethyl 3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate

C11H16O5S — CID 85239795

IUPACdimethyl 3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)=C(C)CS1=O
InChIInChI=1S/C11H16O5S/c1-7-5-11(9(12)15-3,10(13)16-4)17(14)6-8(7)2/h5-6H2,1-4H3
InChIKeyVZOMDRWTHRUFFQ-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.56
Rot. Bonds2

About dimethyl 3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate

dimethyl 3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate (PubChem CID 85239795) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is dimethyl 3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate
PubChem CID85239795
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Namedimethyl 3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)=C(C)CS1=O
InChIInChI=1S/C11H16O5S/c1-7-5-11(9(12)15-3,10(13)16-4)17(14)6-8(7)2/h5-6H2,1-4H3
InChIKeyVZOMDRWTHRUFFQ-UHFFFAOYSA-N
XLogP0.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-acetyl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
CID 496810
diethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2,2-dicarboxylate
CID 12429712
4,5-Dimethyl-1-oxo-3,6-dihydro-thiopyran-2,2-dicarboxylic acid diethyl ester
CID 13451207
Dimethyl 8,9-dimethyl-3,4-dihydro-2H-1,5-dithionine-6,6(7H)-dicarboxylate
CID 3004985
ethyl (1R,6S)-6-acetyl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
CID 9572073
ethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 10560687
methyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 10774479
ethyl (6R)-3,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1-oxo-2,5-dihydrothiopyran-6-carboxylate
CID 134923993
diethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate
CID 134924475
methyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
CID 134988670
methyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 134989012
Dimethyl 8,9-dimethyl-2,3,4,7-tetrahydro-1,5-dithionine-6,6-dicarboxylate
CID 380704

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate?
The IUPAC name of dimethyl 3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate (CID 85239795) is dimethyl 3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate?
The canonical SMILES for dimethyl 3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)CC(C)=C(C)CS1=O.
What is the InChIKey of dimethyl 3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate?
The InChIKey is VZOMDRWTHRUFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S/c1-7-5-11(9(12)15-3,10(13)16-4)17(14)6-8(7)2/h5-6H2,1-4H3.
What are the key properties of dimethyl 3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate?
dimethyl 3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate has a molecular weight of 260.31 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate is sourced from PubChem (CID 85239795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).