S-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate

C23H20O3S — CID 2826573

IUPACS-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate
SMILESCOc1ccc(C(CC(=O)c2ccccc2)SC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H20O3S/c1-26-20-14-12-18(13-15-20)22(16-21(24)17-8-4-2-5-9-17)27-23(25)19-10-6-3-7-11-19/h2-15,22H,16H2,1H3
InChIKeyIMJAVTKTNWUPOJ-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.58
Rot. Bonds7

About S-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate

S-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate (PubChem CID 2826573) has the molecular formula C23H20O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is S-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate
PubChem CID2826573
Molecular FormulaC23H20O3S
Molecular Weight376.48 g/mol
Exact Mass376.11
IUPAC NameS-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate
SMILESCOc1ccc(C(CC(=O)c2ccccc2)SC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H20O3S/c1-26-20-14-12-18(13-15-20)22(16-21(24)17-8-4-2-5-9-17)27-23(25)19-10-6-3-7-11-19/h2-15,22H,16H2,1H3
InChIKeyIMJAVTKTNWUPOJ-UHFFFAOYSA-N
XLogP5.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate?
The IUPAC name of S-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate (CID 2826573) is S-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate.
What is the SMILES notation for S-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate?
The canonical SMILES for S-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate is COc1ccc(C(CC(=O)c2ccccc2)SC(=O)c2ccccc2)cc1.
What is the InChIKey of S-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate?
The InChIKey is IMJAVTKTNWUPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O3S/c1-26-20-14-12-18(13-15-20)22(16-21(24)17-8-4-2-5-9-17)27-23(25)19-10-6-3-7-11-19/h2-15,22H,16H2,1H3.
What are the key properties of S-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate?
S-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate has a molecular weight of 376.48 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate is sourced from PubChem (CID 2826573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).