methyl 2-(2-aminophenyl)sulfanyl-3-phenylpropanoate

C16H17NO2S — CID 68717950

IUPACmethyl 2-(2-aminophenyl)sulfanyl-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Sc1ccccc1N
InChIInChI=1S/C16H17NO2S/c1-19-16(18)15(11-12-7-3-2-4-8-12)20-14-10-6-5-9-13(14)17/h2-10,15H,11,17H2,1H3
InChIKeyFDMGNXAPVGWESV-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.15
Rot. Bonds5

About methyl 2-(2-aminophenyl)sulfanyl-3-phenylpropanoate

methyl 2-(2-aminophenyl)sulfanyl-3-phenylpropanoate (PubChem CID 68717950) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is methyl 2-(2-aminophenyl)sulfanyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2-aminophenyl)sulfanyl-3-phenylpropanoate
PubChem CID68717950
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Namemethyl 2-(2-aminophenyl)sulfanyl-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Sc1ccccc1N
InChIInChI=1S/C16H17NO2S/c1-19-16(18)15(11-12-7-3-2-4-8-12)20-14-10-6-5-9-13(14)17/h2-10,15H,11,17H2,1H3
InChIKeyFDMGNXAPVGWESV-UHFFFAOYSA-N
XLogP3.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminophenyl)sulfanyl-3-phenylpropanoate?
The IUPAC name of methyl 2-(2-aminophenyl)sulfanyl-3-phenylpropanoate (CID 68717950) is methyl 2-(2-aminophenyl)sulfanyl-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(2-aminophenyl)sulfanyl-3-phenylpropanoate?
The canonical SMILES for methyl 2-(2-aminophenyl)sulfanyl-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)Sc1ccccc1N.
What is the InChIKey of methyl 2-(2-aminophenyl)sulfanyl-3-phenylpropanoate?
The InChIKey is FDMGNXAPVGWESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-19-16(18)15(11-12-7-3-2-4-8-12)20-14-10-6-5-9-13(14)17/h2-10,15H,11,17H2,1H3.
What are the key properties of methyl 2-(2-aminophenyl)sulfanyl-3-phenylpropanoate?
methyl 2-(2-aminophenyl)sulfanyl-3-phenylpropanoate has a molecular weight of 287.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminophenyl)sulfanyl-3-phenylpropanoate is sourced from PubChem (CID 68717950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).