S-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] (2E,4E)-2-ethenylhexa-2,4-dienethioate

C23H21ClO2S — CID 22302571

IUPACS-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] (2E,4E)-2-ethenylhexa-2,4-dienethioate
SMILESC=C/C(=C\C=C\C)C(=O)SC(CC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClO2S/c1-3-5-9-17(4-2)23(26)27-22(19-12-14-20(24)15-13-19)16-21(25)18-10-7-6-8-11-18/h3-15,22H,2,16H2,1H3/b5-3+,17-9+
InChIKeyQXEKWLSMHHIOLD-AHEHSYJASA-N
MW396.94 g/mol
LogP6.60
Rot. Bonds8

About S-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] (2E,4E)-2-ethenylhexa-2,4-dienethioate

S-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] (2E,4E)-2-ethenylhexa-2,4-dienethioate (PubChem CID 22302571) has the molecular formula C23H21ClO2S and a molecular weight of 396.94 g/mol. Its IUPAC name is S-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] (2E,4E)-2-ethenylhexa-2,4-dienethioate.

Molecular Properties

Compound NameS-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] (2E,4E)-2-ethenylhexa-2,4-dienethioate
PubChem CID22302571
Molecular FormulaC23H21ClO2S
Molecular Weight396.94 g/mol
Exact Mass396.10
IUPAC NameS-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] (2E,4E)-2-ethenylhexa-2,4-dienethioate
SMILESC=C/C(=C\C=C\C)C(=O)SC(CC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClO2S/c1-3-5-9-17(4-2)23(26)27-22(19-12-14-20(24)15-13-19)16-21(25)18-10-7-6-8-11-18/h3-15,22H,2,16H2,1H3/b5-3+,17-9+
InChIKeyQXEKWLSMHHIOLD-AHEHSYJASA-N
XLogP6.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.94
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-1-phenylpentan-1-one
CID 11391641
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
S-(3-oxo-1,3-diphenylpropyl) ethanethioate
CID 46859202
(3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one
CID 134845607
3-(4-chlorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 11032650
S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate
CID 54590097
1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one
CID 11514699
(3S)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 27017702
2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid
CID 67292277
3-(4-chlorophenyl)-3-(hydroxyamino)-1-phenylpropan-1-one
CID 15639390
(3R)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 40542764
ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] (2E,4E)-2-ethenylhexa-2,4-dienethioate?
The IUPAC name of S-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] (2E,4E)-2-ethenylhexa-2,4-dienethioate (CID 22302571) is S-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] (2E,4E)-2-ethenylhexa-2,4-dienethioate.
What is the SMILES notation for S-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] (2E,4E)-2-ethenylhexa-2,4-dienethioate?
The canonical SMILES for S-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] (2E,4E)-2-ethenylhexa-2,4-dienethioate is C=C/C(=C\C=C\C)C(=O)SC(CC(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of S-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] (2E,4E)-2-ethenylhexa-2,4-dienethioate?
The InChIKey is QXEKWLSMHHIOLD-AHEHSYJASA-N. The full InChI is InChI=1S/C23H21ClO2S/c1-3-5-9-17(4-2)23(26)27-22(19-12-14-20(24)15-13-19)16-21(25)18-10-7-6-8-11-18/h3-15,22H,2,16H2,1H3/b5-3+,17-9+.
What are the key properties of S-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] (2E,4E)-2-ethenylhexa-2,4-dienethioate?
S-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] (2E,4E)-2-ethenylhexa-2,4-dienethioate has a molecular weight of 396.94 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] (2E,4E)-2-ethenylhexa-2,4-dienethioate is sourced from PubChem (CID 22302571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).