S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate

C17H15BrO2S — CID 54590097

IUPACS-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate
SMILESCC(=O)SC(CC(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrO2S/c1-12(19)21-17(14-7-9-15(18)10-8-14)11-16(20)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3
InChIKeyZZQKXZHBMXIBFM-UHFFFAOYSA-N
MW363.28 g/mol
LogP5.04
Rot. Bonds5

About S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate

S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate (PubChem CID 54590097) has the molecular formula C17H15BrO2S and a molecular weight of 363.28 g/mol. Its IUPAC name is S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate.

Molecular Properties

Compound NameS-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate
PubChem CID54590097
Molecular FormulaC17H15BrO2S
Molecular Weight363.28 g/mol
Exact Mass362.00
IUPAC NameS-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate
SMILESCC(=O)SC(CC(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrO2S/c1-12(19)21-17(14-7-9-15(18)10-8-14)11-16(20)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3
InChIKeyZZQKXZHBMXIBFM-UHFFFAOYSA-N
XLogP5.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.28
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(3-oxo-1,3-diphenylpropyl) ethanethioate
CID 46859202
(3R)-3-(4-bromophenyl)-1-phenylpentan-1-one
CID 102486648
3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one
CID 71723905
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
ethyl 3-acetylsulfanyl-3-phenylpropanoate
CID 134294474
3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one
CID 56696437
3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 17384303
(3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one
CID 27013514
3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one
CID 86096922
3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276
S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate
CID 177481865

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate?
The IUPAC name of S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate (CID 54590097) is S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate.
What is the SMILES notation for S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate?
The canonical SMILES for S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate is CC(=O)SC(CC(=O)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate?
The InChIKey is ZZQKXZHBMXIBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2S/c1-12(19)21-17(14-7-9-15(18)10-8-14)11-16(20)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3.
What are the key properties of S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate?
S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate has a molecular weight of 363.28 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate is sourced from PubChem (CID 54590097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).