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

C17H16O3S — CID 13068880

IUPAC[1-(4-methylphenyl)sulfanyl-2-oxo-2-phenylethyl] acetate
SMILESCC(=O)OC(Sc1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C17H16O3S/c1-12-8-10-15(11-9-12)21-17(20-13(2)18)16(19)14-6-4-3-5-7-14/h3-11,17H,1-2H3
InChIKeyGBULSNCCYBQYKN-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.86
Rot. Bonds5

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

[1-(4-methylphenyl)sulfanyl-2-oxo-2-phenylethyl] acetate (PubChem CID 13068880) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfanyl-2-oxo-2-phenylethyl] acetate.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfanyl-2-oxo-2-phenylethyl] acetate
PubChem CID13068880
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name[1-(4-methylphenyl)sulfanyl-2-oxo-2-phenylethyl] acetate
SMILESCC(=O)OC(Sc1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C17H16O3S/c1-12-8-10-15(11-9-12)21-17(20-13(2)18)16(19)14-6-4-3-5-7-14/h3-11,17H,1-2H3
InChIKeyGBULSNCCYBQYKN-UHFFFAOYSA-N
XLogP3.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Phenacyl 2-thiophen-3-ylacetate
CID 2357912
Phenacyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2357917
3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
2(5H)-Furanone, 4-[4-(methylthio)phenyl]-3-phenyl-
CID 11044235
Ethyl 4-thiomethylbenzoylformate
CID 2758911
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168563
2-(3,4-Dimethylphenyl)-2-oxoethyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1739578
[2-(4-Fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168712
ethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate
CID 54733804
Ethyl 2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxodibenzo[b,e]thiepin-3-yl)propionat
CID 12832513
butyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
CID 12832526
phenacyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
CID 12832544

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfanyl-2-oxo-2-phenylethyl] acetate?
The IUPAC name of [1-(4-methylphenyl)sulfanyl-2-oxo-2-phenylethyl] acetate (CID 13068880) is [1-(4-methylphenyl)sulfanyl-2-oxo-2-phenylethyl] acetate.
What is the SMILES notation for [1-(4-methylphenyl)sulfanyl-2-oxo-2-phenylethyl] acetate?
The canonical SMILES for [1-(4-methylphenyl)sulfanyl-2-oxo-2-phenylethyl] acetate is CC(=O)OC(Sc1ccc(C)cc1)C(=O)c1ccccc1.
What is the InChIKey of [1-(4-methylphenyl)sulfanyl-2-oxo-2-phenylethyl] acetate?
The InChIKey is GBULSNCCYBQYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-12-8-10-15(11-9-12)21-17(20-13(2)18)16(19)14-6-4-3-5-7-14/h3-11,17H,1-2H3.
What are the key properties of [1-(4-methylphenyl)sulfanyl-2-oxo-2-phenylethyl] acetate?
[1-(4-methylphenyl)sulfanyl-2-oxo-2-phenylethyl] acetate has a molecular weight of 300.38 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfanyl-2-oxo-2-phenylethyl] acetate is sourced from PubChem (CID 13068880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).