[2-(4-methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate

C17H16O3S — CID 134907614

IUPAC[2-(4-methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)OC(C(=O)Sc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C17H16O3S/c1-12-8-10-15(11-9-12)21-17(19)16(20-13(2)18)14-6-4-3-5-7-14/h3-11,16H,1-2H3
InChIKeyXUSQXWIRXUVPAS-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.92
Rot. Bonds4

About [2-(4-methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate

[2-(4-methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate (PubChem CID 134907614) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is [2-(4-methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[2-(4-methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate
PubChem CID134907614
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name[2-(4-methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)OC(C(=O)Sc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C17H16O3S/c1-12-8-10-15(11-9-12)21-17(19)16(20-13(2)18)14-6-4-3-5-7-14/h3-11,16H,1-2H3
InChIKeyXUSQXWIRXUVPAS-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one
CID 9948196
4-[4-(methylsulfinyl)phenyl]-3-phenylfuran-2-(5H)-one
CID 44411662
3-[4-[(S)-methylsulfinyl]phenyl]-4-phenyl-2H-furan-5-one
CID 67288784
2(5H)-Furanone, 4-[4-(methylthio)phenyl]-3-phenyl-
CID 11044235
3-(4-(Methylthio)phenyl)-4-phenylfuran-2,5-dione
CID 16036828
ethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate
CID 54733804
4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one
CID 118721980
1-Phenylethyl benzeneacetate
CID 4061172
Tetramic acid, 72
CID 91899482
Tetramic acid, 74
CID 91899483
Benzoic acid, p-benzylthio-, ethyl ester
CID 143543

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [2-(4-methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate (CID 134907614) is [2-(4-methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [2-(4-methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [2-(4-methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate is CC(=O)OC(C(=O)Sc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [2-(4-methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate?
The InChIKey is XUSQXWIRXUVPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-12-8-10-15(11-9-12)21-17(19)16(20-13(2)18)14-6-4-3-5-7-14/h3-11,16H,1-2H3.
What are the key properties of [2-(4-methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate?
[2-(4-methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate has a molecular weight of 300.38 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 134907614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).