methyl 2-[1-[4-(2-aminophenyl)phenyl]ethylsulfanyl]acetate

C17H19NO2S — CID 54541123

IUPACmethyl 2-[1-[4-(2-aminophenyl)phenyl]ethylsulfanyl]acetate
SMILESCOC(=O)CSC(C)c1ccc(-c2ccccc2N)cc1
InChIInChI=1S/C17H19NO2S/c1-12(21-11-17(19)20-2)13-7-9-14(10-8-13)15-5-3-4-6-16(15)18/h3-10,12H,11,18H2,1-2H3
InChIKeyZDGOZTFJDVWMHV-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.90
Rot. Bonds5

About methyl 2-[1-[4-(2-aminophenyl)phenyl]ethylsulfanyl]acetate

methyl 2-[1-[4-(2-aminophenyl)phenyl]ethylsulfanyl]acetate (PubChem CID 54541123) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is methyl 2-[1-[4-(2-aminophenyl)phenyl]ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-(2-aminophenyl)phenyl]ethylsulfanyl]acetate
PubChem CID54541123
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Namemethyl 2-[1-[4-(2-aminophenyl)phenyl]ethylsulfanyl]acetate
SMILESCOC(=O)CSC(C)c1ccc(-c2ccccc2N)cc1
InChIInChI=1S/C17H19NO2S/c1-12(21-11-17(19)20-2)13-7-9-14(10-8-13)15-5-3-4-6-16(15)18/h3-10,12H,11,18H2,1-2H3
InChIKeyZDGOZTFJDVWMHV-UHFFFAOYSA-N
XLogP3.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.90
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-[1-[4-(2-aminophenyl)phenyl]ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[1-[4-(2-aminophenyl)phenyl]ethylsulfanyl]acetate (CID 54541123) is methyl 2-[1-[4-(2-aminophenyl)phenyl]ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[1-[4-(2-aminophenyl)phenyl]ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[1-[4-(2-aminophenyl)phenyl]ethylsulfanyl]acetate is COC(=O)CSC(C)c1ccc(-c2ccccc2N)cc1.
What is the InChIKey of methyl 2-[1-[4-(2-aminophenyl)phenyl]ethylsulfanyl]acetate?
The InChIKey is ZDGOZTFJDVWMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12(21-11-17(19)20-2)13-7-9-14(10-8-13)15-5-3-4-6-16(15)18/h3-10,12H,11,18H2,1-2H3.
What are the key properties of methyl 2-[1-[4-(2-aminophenyl)phenyl]ethylsulfanyl]acetate?
methyl 2-[1-[4-(2-aminophenyl)phenyl]ethylsulfanyl]acetate has a molecular weight of 301.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(2-aminophenyl)phenyl]ethylsulfanyl]acetate is sourced from PubChem (CID 54541123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).