ethyl 4-cyano-3-hydroxy-3,5-diphenylthiolane-2-carboxylate

C20H19NO3S — CID 2819046

IUPACethyl 4-cyano-3-hydroxy-3,5-diphenylthiolane-2-carboxylate
SMILESCCOC(=O)C1SC(c2ccccc2)C(C#N)C1(O)c1ccccc1
InChIInChI=1S/C20H19NO3S/c1-2-24-19(22)18-20(23,15-11-7-4-8-12-15)16(13-21)17(25-18)14-9-5-3-6-10-14/h3-12,16-18,23H,2H2,1H3
InChIKeyZPRSFVJGPUMQRX-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.43
Rot. Bonds4

About ethyl 4-cyano-3-hydroxy-3,5-diphenylthiolane-2-carboxylate

ethyl 4-cyano-3-hydroxy-3,5-diphenylthiolane-2-carboxylate (PubChem CID 2819046) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl 4-cyano-3-hydroxy-3,5-diphenylthiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-hydroxy-3,5-diphenylthiolane-2-carboxylate
PubChem CID2819046
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Nameethyl 4-cyano-3-hydroxy-3,5-diphenylthiolane-2-carboxylate
SMILESCCOC(=O)C1SC(c2ccccc2)C(C#N)C1(O)c1ccccc1
InChIInChI=1S/C20H19NO3S/c1-2-24-19(22)18-20(23,15-11-7-4-8-12-15)16(13-21)17(25-18)14-9-5-3-6-10-14/h3-12,16-18,23H,2H2,1H3
InChIKeyZPRSFVJGPUMQRX-UHFFFAOYSA-N
XLogP3.43
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-hydroxy-3,5-diphenylthiolane-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-hydroxy-3,5-diphenylthiolane-2-carboxylate (CID 2819046) is ethyl 4-cyano-3-hydroxy-3,5-diphenylthiolane-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-hydroxy-3,5-diphenylthiolane-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-hydroxy-3,5-diphenylthiolane-2-carboxylate is CCOC(=O)C1SC(c2ccccc2)C(C#N)C1(O)c1ccccc1.
What is the InChIKey of ethyl 4-cyano-3-hydroxy-3,5-diphenylthiolane-2-carboxylate?
The InChIKey is ZPRSFVJGPUMQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-2-24-19(22)18-20(23,15-11-7-4-8-12-15)16(13-21)17(25-18)14-9-5-3-6-10-14/h3-12,16-18,23H,2H2,1H3.
What are the key properties of ethyl 4-cyano-3-hydroxy-3,5-diphenylthiolane-2-carboxylate?
ethyl 4-cyano-3-hydroxy-3,5-diphenylthiolane-2-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-hydroxy-3,5-diphenylthiolane-2-carboxylate is sourced from PubChem (CID 2819046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).