ethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate

C20H20O2S — CID 13122708

IUPACethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCCOC(=O)C1SC(c2ccccc2)C=CC1c1ccccc1
InChIInChI=1S/C20H20O2S/c1-2-22-20(21)19-17(15-9-5-3-6-10-15)13-14-18(23-19)16-11-7-4-8-12-16/h3-14,17-19H,2H2,1H3
InChIKeyCMXRBYGSOXFOJW-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.75
Rot. Bonds4

About ethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate

ethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate (PubChem CID 13122708) has the molecular formula C20H20O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is ethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate
PubChem CID13122708
Molecular FormulaC20H20O2S
Molecular Weight324.45 g/mol
Exact Mass324.12
IUPAC Nameethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCCOC(=O)C1SC(c2ccccc2)C=CC1c1ccccc1
InChIInChI=1S/C20H20O2S/c1-2-22-20(21)19-17(15-9-5-3-6-10-15)13-14-18(23-19)16-11-7-4-8-12-16/h3-14,17-19H,2H2,1H3
InChIKeyCMXRBYGSOXFOJW-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
The IUPAC name of ethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate (CID 13122708) is ethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate.
What is the SMILES notation for ethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
The canonical SMILES for ethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate is CCOC(=O)C1SC(c2ccccc2)C=CC1c1ccccc1.
What is the InChIKey of ethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
The InChIKey is CMXRBYGSOXFOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2S/c1-2-22-20(21)19-17(15-9-5-3-6-10-15)13-14-18(23-19)16-11-7-4-8-12-16/h3-14,17-19H,2H2,1H3.
What are the key properties of ethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
ethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate is sourced from PubChem (CID 13122708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).