benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate

C17H16O3S — CID 134392562

IUPACbenzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate
SMILESCSc1cccc(CC(=O)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H16O3S/c1-21-15-9-5-8-14(10-15)11-16(18)17(19)20-12-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3
InChIKeyJDLYRTOTHMZTLZ-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.26
Rot. Bonds6

About benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate

benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate (PubChem CID 134392562) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate.

Molecular Properties

Compound Namebenzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate
PubChem CID134392562
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Namebenzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate
SMILESCSc1cccc(CC(=O)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H16O3S/c1-21-15-9-5-8-14(10-15)11-16(18)17(19)20-12-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3
InChIKeyJDLYRTOTHMZTLZ-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(3-methylphenyl)-2-oxopropanoate
CID 18370861
2-(3-methylsulfanylphenyl)acetamide
CID 55254407
1-(3-methylsulfanylphenyl)propan-2-one
CID 53248151
benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
CID 134392561
O-[(3-methylsulfanylphenyl)methyl]hydroxylamine
CID 117276756
1-benzyl-3-methylsulfanylbenzene
CID 54461240
(3-methylsulfanylphenyl)methylcarbamic acid
CID 69246192
1-(5-chloro-2,4-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)propan-2-one
CID 159542863
benzyl 5-methyl-2-oxohexanoate
CID 18370146
benzyl 2-oxodecanoate
CID 18370296
benzyl 2-chloro-2-oxoacetate
CID 11019858
2-oxo-2-phenylmethoxyethaneperoxoic acid
CID 88728266

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate?
The IUPAC name of benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate (CID 134392562) is benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate.
What is the SMILES notation for benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate?
The canonical SMILES for benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate is CSc1cccc(CC(=O)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate?
The InChIKey is JDLYRTOTHMZTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-21-15-9-5-8-14(10-15)11-16(18)17(19)20-12-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3.
What are the key properties of benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate?
benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate has a molecular weight of 300.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate is sourced from PubChem (CID 134392562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).