ethyl 2,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate

C11H18O2S — CID 10846320

IUPACethyl 2,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(C)CC(C)=CC(C)S1
InChIInChI=1S/C11H18O2S/c1-5-13-10(12)11(4)7-8(2)6-9(3)14-11/h6,9H,5,7H2,1-4H3
InChIKeyFDTAQEYSNWXYDL-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.78
Rot. Bonds2

About ethyl 2,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate

ethyl 2,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 10846320) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is ethyl 2,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate
PubChem CID10846320
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Nameethyl 2,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(C)CC(C)=CC(C)S1
InChIInChI=1S/C11H18O2S/c1-5-13-10(12)11(4)7-8(2)6-9(3)14-11/h6,9H,5,7H2,1-4H3
InChIKeyFDTAQEYSNWXYDL-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl 2,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate (CID 10846320) is ethyl 2,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl 2,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl 2,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate is CCOC(=O)C1(C)CC(C)=CC(C)S1.
What is the InChIKey of ethyl 2,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is FDTAQEYSNWXYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-5-13-10(12)11(4)7-8(2)6-9(3)14-11/h6,9H,5,7H2,1-4H3.
What are the key properties of ethyl 2,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate?
ethyl 2,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 214.33 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 10846320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).