6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one

C21H23Cl2NO2S — CID 123959428

IUPAC6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one
SMILESCCC(C(C)S)N1C(=O)COC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H23Cl2NO2S/c1-3-18(13(2)27)24-19(25)12-26-21(15-5-4-6-17(23)11-15)20(24)14-7-9-16(22)10-8-14/h4-11,13,18,20-21,27H,3,12H2,1-2H3
InChIKeyIQNWAPLQGSPDQO-UHFFFAOYSA-N
MW424.39 g/mol
LogP5.73
Rot. Bonds5

About 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one

6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one (PubChem CID 123959428) has the molecular formula C21H23Cl2NO2S and a molecular weight of 424.39 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one
PubChem CID123959428
Molecular FormulaC21H23Cl2NO2S
Molecular Weight424.39 g/mol
Exact Mass423.08
IUPAC Name6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one
SMILESCCC(C(C)S)N1C(=O)COC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H23Cl2NO2S/c1-3-18(13(2)27)24-19(25)12-26-21(15-5-4-6-17(23)11-15)20(24)14-7-9-16(22)10-8-14/h4-11,13,18,20-21,27H,3,12H2,1-2H3
InChIKeyIQNWAPLQGSPDQO-UHFFFAOYSA-N
XLogP5.73
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.39
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(5R,6R)-4-[(2S,3S)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one
CID 89478704
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
(5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one
CID 90341711
(6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-hydroxypentan-2-yl]morpholin-3-one
CID 90347762
6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxypentan-2-yl)morpholin-3-one
CID 123534629
ethyl (2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]butanoate
CID 90347823
ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate
CID 154317202
ethyl (2R)-2-[(3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 130411277
ethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 90371973
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

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one?
The IUPAC name of 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one (CID 123959428) is 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one.
What is the SMILES notation for 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one?
The canonical SMILES for 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one is CCC(C(C)S)N1C(=O)COC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one?
The InChIKey is IQNWAPLQGSPDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO2S/c1-3-18(13(2)27)24-19(25)12-26-21(15-5-4-6-17(23)11-15)20(24)14-7-9-16(22)10-8-14/h4-11,13,18,20-21,27H,3,12H2,1-2H3.
What are the key properties of 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one?
6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one has a molecular weight of 424.39 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one is sourced from PubChem (CID 123959428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).