diethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate

C12H18O4S — CID 15180550

IUPACdiethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(C)CS1
InChIInChI=1S/C12H18O4S/c1-4-15-10(13)12(11(14)16-5-2)7-6-9(3)8-17-12/h6H,4-5,7-8H2,1-3H3
InChIKeyFOVSIQPIIOBBBR-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.93
Rot. Bonds4

About diethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate

diethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate (PubChem CID 15180550) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is diethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate
PubChem CID15180550
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Namediethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(C)CS1
InChIInChI=1S/C12H18O4S/c1-4-15-10(13)12(11(14)16-5-2)7-6-9(3)8-17-12/h6H,4-5,7-8H2,1-3H3
InChIKeyFOVSIQPIIOBBBR-UHFFFAOYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate?
The IUPAC name of diethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate (CID 15180550) is diethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=C(C)CS1.
What is the InChIKey of diethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate?
The InChIKey is FOVSIQPIIOBBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-4-15-10(13)12(11(14)16-5-2)7-6-9(3)8-17-12/h6H,4-5,7-8H2,1-3H3.
What are the key properties of diethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate?
diethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate has a molecular weight of 258.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate is sourced from PubChem (CID 15180550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).