[4-[(2-phenylsulfanylacetyl)amino]phenyl] acetate

C16H15NO3S — CID 891318

IUPAC[4-[(2-phenylsulfanylacetyl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C16H15NO3S/c1-12(18)20-14-9-7-13(8-10-14)17-16(19)11-21-15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H,17,19)
InChIKeyYUBKZTXGSXBHSL-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.34
Rot. Bonds5

About [4-[(2-phenylsulfanylacetyl)amino]phenyl] acetate

[4-[(2-phenylsulfanylacetyl)amino]phenyl] acetate (PubChem CID 891318) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is [4-[(2-phenylsulfanylacetyl)amino]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2-phenylsulfanylacetyl)amino]phenyl] acetate
PubChem CID891318
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name[4-[(2-phenylsulfanylacetyl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C16H15NO3S/c1-12(18)20-14-9-7-13(8-10-14)17-16(19)11-21-15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H,17,19)
InChIKeyYUBKZTXGSXBHSL-UHFFFAOYSA-N
XLogP3.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-phenylsulfanylacetyl)amino]phenyl] acetate?
The IUPAC name of [4-[(2-phenylsulfanylacetyl)amino]phenyl] acetate (CID 891318) is [4-[(2-phenylsulfanylacetyl)amino]phenyl] acetate.
What is the SMILES notation for [4-[(2-phenylsulfanylacetyl)amino]phenyl] acetate?
The canonical SMILES for [4-[(2-phenylsulfanylacetyl)amino]phenyl] acetate is CC(=O)Oc1ccc(NC(=O)CSc2ccccc2)cc1.
What is the InChIKey of [4-[(2-phenylsulfanylacetyl)amino]phenyl] acetate?
The InChIKey is YUBKZTXGSXBHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-12(18)20-14-9-7-13(8-10-14)17-16(19)11-21-15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H,17,19).
What are the key properties of [4-[(2-phenylsulfanylacetyl)amino]phenyl] acetate?
[4-[(2-phenylsulfanylacetyl)amino]phenyl] acetate has a molecular weight of 301.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-phenylsulfanylacetyl)amino]phenyl] acetate is sourced from PubChem (CID 891318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).