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

C20H18ClNO3S — CID 7201586

IUPACethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate
SMILESCCOC(=O)[C@H]1S[C@@H](c2ccc(Cl)cc2)[C@@H](C#N)[C@@]1(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/t16-,17+,18-,20+/m1/s1
InChIKeyIFJQETUKALJECG-RMJJICAUSA-N
MW387.89 g/mol
LogP4.09
Rot. Bonds4

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

ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate (PubChem CID 7201586) has the molecular formula C20H18ClNO3S and a molecular weight of 387.89 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate
PubChem CID7201586
Molecular FormulaC20H18ClNO3S
Molecular Weight387.89 g/mol
Exact Mass387.07
IUPAC Nameethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate
SMILESCCOC(=O)[C@H]1S[C@@H](c2ccc(Cl)cc2)[C@@H](C#N)[C@@]1(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/t16-,17+,18-,20+/m1/s1
InChIKeyIFJQETUKALJECG-RMJJICAUSA-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 (2S,3R,4S,5R)-5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate (CID 7201586) is ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate is CCOC(=O)[C@H]1S[C@@H](c2ccc(Cl)cc2)[C@@H](C#N)[C@@]1(O)c1ccccc1.
What is the InChIKey of ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate?
The InChIKey is IFJQETUKALJECG-RMJJICAUSA-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/t16-,17+,18-,20+/m1/s1.
What are the key properties of ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate?
ethyl (2S,3R,4S,5R)-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 (2S,3R,4S,5R)-5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate is sourced from PubChem (CID 7201586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).