methyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate

C17H16O3S — CID 86050884

IUPACmethyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate
SMILESCOC(=O)Cc1cc(C(C)=O)ccc1Sc1ccccc1
InChIInChI=1S/C17H16O3S/c1-12(18)13-8-9-16(14(10-13)11-17(19)20-2)21-15-6-4-3-5-7-15/h3-10H,11H2,1-2H3
InChIKeyBJOFTJOJSCPBEB-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.76
Rot. Bonds5

About methyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate

methyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate (PubChem CID 86050884) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate
PubChem CID86050884
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Namemethyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate
SMILESCOC(=O)Cc1cc(C(C)=O)ccc1Sc1ccccc1
InChIInChI=1S/C17H16O3S/c1-12(18)13-8-9-16(14(10-13)11-17(19)20-2)21-15-6-4-3-5-7-15/h3-10H,11H2,1-2H3
InChIKeyBJOFTJOJSCPBEB-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate?
The IUPAC name of methyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate (CID 86050884) is methyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate.
What is the SMILES notation for methyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate?
The canonical SMILES for methyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate is COC(=O)Cc1cc(C(C)=O)ccc1Sc1ccccc1.
What is the InChIKey of methyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate?
The InChIKey is BJOFTJOJSCPBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-12(18)13-8-9-16(14(10-13)11-17(19)20-2)21-15-6-4-3-5-7-15/h3-10H,11H2,1-2H3.
What are the key properties of methyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate?
methyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate has a molecular weight of 300.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate is sourced from PubChem (CID 86050884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).