S-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate

C23H23Cl2NO3S — CID 89490606

IUPACS-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate
SMILESCC(=O)SC[C@H](C1CC1)N1C(=O)CO[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H23Cl2NO3S/c1-14(27)30-13-20(15-5-6-15)26-21(28)12-29-23(17-3-2-4-19(25)11-17)22(26)16-7-9-18(24)10-8-16/h2-4,7-11,15,20,22-23H,5-6,12-13H2,1H3/t20-,22-,23-/m1/s1
InChIKeyOIKULSJKEDABHB-YMPZKCBVSA-N
MW464.41 g/mol
LogP5.69
Rot. Bonds6

About S-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate

S-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate (PubChem CID 89490606) has the molecular formula C23H23Cl2NO3S and a molecular weight of 464.41 g/mol. Its IUPAC name is S-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate
PubChem CID89490606
Molecular FormulaC23H23Cl2NO3S
Molecular Weight464.41 g/mol
Exact Mass463.08
IUPAC NameS-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate
SMILESCC(=O)SC[C@H](C1CC1)N1C(=O)CO[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H23Cl2NO3S/c1-14(27)30-13-20(15-5-6-15)26-21(28)12-29-23(17-3-2-4-19(25)11-17)22(26)16-7-9-18(24)10-8-16/h2-4,7-11,15,20,22-23H,5-6,12-13H2,1H3/t20-,22-,23-/m1/s1
InChIKeyOIKULSJKEDABHB-YMPZKCBVSA-N
XLogP5.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.41
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate
CID 89490596
ethyl (2R)-2-[(2R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate;ethyl (2S)-2-[(2R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 162193875
ethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 90371973
ethyl (2R)-2-[(3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 130411277
6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxy-3-methylbutan-2-yl)morpholin-3-one
CID 123183230
(6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]morpholin-3-one
CID 90347752
(5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxy-3-methylbutan-2-yl)morpholin-3-one
CID 89490757
(6R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one
CID 163845594
(6R)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one
CID 140700551
(5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one
CID 90341711
acetic acid;6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-3-one
CID 144688205
6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one
CID 123959428

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate?
The IUPAC name of S-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate (CID 89490606) is S-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate.
What is the SMILES notation for S-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate?
The canonical SMILES for S-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate is CC(=O)SC[C@H](C1CC1)N1C(=O)CO[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of S-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate?
The InChIKey is OIKULSJKEDABHB-YMPZKCBVSA-N. The full InChI is InChI=1S/C23H23Cl2NO3S/c1-14(27)30-13-20(15-5-6-15)26-21(28)12-29-23(17-3-2-4-19(25)11-17)22(26)16-7-9-18(24)10-8-16/h2-4,7-11,15,20,22-23H,5-6,12-13H2,1H3/t20-,22-,23-/m1/s1.
What are the key properties of S-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate?
S-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate has a molecular weight of 464.41 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate is sourced from PubChem (CID 89490606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).