dimethyl 2,5-dihydrothiopyran-6,6-dicarboxylate

C9H12O4S — CID 11481343

IUPACdimethyl 2,5-dihydrothiopyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=CCS1
InChIInChI=1S/C9H12O4S/c1-12-7(10)9(8(11)13-2)5-3-4-6-14-9/h3-4H,5-6H2,1-2H3
InChIKeyXAUUIERXHDUQLG-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.76
Rot. Bonds2

About dimethyl 2,5-dihydrothiopyran-6,6-dicarboxylate

dimethyl 2,5-dihydrothiopyran-6,6-dicarboxylate (PubChem CID 11481343) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is dimethyl 2,5-dihydrothiopyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-dihydrothiopyran-6,6-dicarboxylate
PubChem CID11481343
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Namedimethyl 2,5-dihydrothiopyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=CCS1
InChIInChI=1S/C9H12O4S/c1-12-7(10)9(8(11)13-2)5-3-4-6-14-9/h3-4H,5-6H2,1-2H3
InChIKeyXAUUIERXHDUQLG-UHFFFAOYSA-N
XLogP0.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.76
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 dimethyl 2,5-dihydrothiopyran-6,6-dicarboxylate?
The IUPAC name of dimethyl 2,5-dihydrothiopyran-6,6-dicarboxylate (CID 11481343) is dimethyl 2,5-dihydrothiopyran-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-dihydrothiopyran-6,6-dicarboxylate?
The canonical SMILES for dimethyl 2,5-dihydrothiopyran-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)CC=CCS1.
What is the InChIKey of dimethyl 2,5-dihydrothiopyran-6,6-dicarboxylate?
The InChIKey is XAUUIERXHDUQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-12-7(10)9(8(11)13-2)5-3-4-6-14-9/h3-4H,5-6H2,1-2H3.
What are the key properties of dimethyl 2,5-dihydrothiopyran-6,6-dicarboxylate?
dimethyl 2,5-dihydrothiopyran-6,6-dicarboxylate has a molecular weight of 216.26 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-dihydrothiopyran-6,6-dicarboxylate is sourced from PubChem (CID 11481343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).