ethyl 5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate

C20H18ClNO3S — CID 2819068

IUPACethyl 5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate
SMILESCCOC(=O)C1SC(c2ccc(Cl)cc2)C(C#N)C1(O)c1ccccc1
InChIInChI=1S/C20H18ClNO3S/c1-2-25-19(23)18-20(24,14-6-4-3-5-7-14)16(12-22)17(26-18)13-8-10-15(21)11-9-13/h3-11,16-18,24H,2H2,1H3
InChIKeyIFJQETUKALJECG-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.09
Rot. Bonds4

About ethyl 5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate

ethyl 5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate (PubChem CID 2819068) has the molecular formula C20H18ClNO3S and a molecular weight of 387.89 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate
PubChem CID2819068
Molecular FormulaC20H18ClNO3S
Molecular Weight387.89 g/mol
Exact Mass387.07
IUPAC Nameethyl 5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate
SMILESCCOC(=O)C1SC(c2ccc(Cl)cc2)C(C#N)C1(O)c1ccccc1
InChIInChI=1S/C20H18ClNO3S/c1-2-25-19(23)18-20(24,14-6-4-3-5-7-14)16(12-22)17(26-18)13-8-10-15(21)11-9-13/h3-11,16-18,24H,2H2,1H3
InChIKeyIFJQETUKALJECG-UHFFFAOYSA-N
XLogP4.09
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate (CID 2819068) is ethyl 5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate is CCOC(=O)C1SC(c2ccc(Cl)cc2)C(C#N)C1(O)c1ccccc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate?
The InChIKey is IFJQETUKALJECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3S/c1-2-25-19(23)18-20(24,14-6-4-3-5-7-14)16(12-22)17(26-18)13-8-10-15(21)11-9-13/h3-11,16-18,24H,2H2,1H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate?
ethyl 5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate has a molecular weight of 387.89 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate is sourced from PubChem (CID 2819068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).