diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate

C23H24O4S — CID 15177784

IUPACdiethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)S[C@@H](c2ccccc2)C=C[C@H]1c1ccccc1
InChIInChI=1S/C23H24O4S/c1-3-26-21(24)23(22(25)27-4-2)19(17-11-7-5-8-12-17)15-16-20(28-23)18-13-9-6-10-14-18/h5-16,19-20H,3-4H2,1-2H3/t19-,20+/m0/s1
InChIKeyIWPZCQMFKXMQPJ-VQTJNVASSA-N
MW396.51 g/mol
LogP4.68
Rot. Bonds6

About diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate

diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate (PubChem CID 15177784) has the molecular formula C23H24O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate
PubChem CID15177784
Molecular FormulaC23H24O4S
Molecular Weight396.51 g/mol
Exact Mass396.14
IUPAC Namediethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)S[C@@H](c2ccccc2)C=C[C@H]1c1ccccc1
InChIInChI=1S/C23H24O4S/c1-3-26-21(24)23(22(25)27-4-2)19(17-11-7-5-8-12-17)15-16-20(28-23)18-13-9-6-10-14-18/h5-16,19-20H,3-4H2,1-2H3/t19-,20+/m0/s1
InChIKeyIWPZCQMFKXMQPJ-VQTJNVASSA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.68
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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate?
The IUPAC name of diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate (CID 15177784) is diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate.
What is the SMILES notation for diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate?
The canonical SMILES for diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)S[C@@H](c2ccccc2)C=C[C@H]1c1ccccc1.
What is the InChIKey of diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate?
The InChIKey is IWPZCQMFKXMQPJ-VQTJNVASSA-N. The full InChI is InChI=1S/C23H24O4S/c1-3-26-21(24)23(22(25)27-4-2)19(17-11-7-5-8-12-17)15-16-20(28-23)18-13-9-6-10-14-18/h5-16,19-20H,3-4H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate?
diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate has a molecular weight of 396.51 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate is sourced from PubChem (CID 15177784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).