2-amino-5-(2-phenylethylsulfanyl)benzoic acid

C15H15NO2S — CID 122622651

IUPAC2-amino-5-(2-phenylethylsulfanyl)benzoic acid
SMILESNc1ccc(SCCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C15H15NO2S/c16-14-7-6-12(10-13(14)15(17)18)19-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,16H2,(H,17,18)
InChIKeyBYMGSGBVTUGGJI-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.30
Rot. Bonds5

About 2-amino-5-(2-phenylethylsulfanyl)benzoic acid

2-amino-5-(2-phenylethylsulfanyl)benzoic acid (PubChem CID 122622651) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-amino-5-(2-phenylethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(2-phenylethylsulfanyl)benzoic acid
PubChem CID122622651
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name2-amino-5-(2-phenylethylsulfanyl)benzoic acid
SMILESNc1ccc(SCCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C15H15NO2S/c16-14-7-6-12(10-13(14)15(17)18)19-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,16H2,(H,17,18)
InChIKeyBYMGSGBVTUGGJI-UHFFFAOYSA-N
XLogP3.30
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-phenylethylsulfanyl)benzoic acid?
The IUPAC name of 2-amino-5-(2-phenylethylsulfanyl)benzoic acid (CID 122622651) is 2-amino-5-(2-phenylethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-amino-5-(2-phenylethylsulfanyl)benzoic acid?
The canonical SMILES for 2-amino-5-(2-phenylethylsulfanyl)benzoic acid is Nc1ccc(SCCc2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-(2-phenylethylsulfanyl)benzoic acid?
The InChIKey is BYMGSGBVTUGGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c16-14-7-6-12(10-13(14)15(17)18)19-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,16H2,(H,17,18).
What are the key properties of 2-amino-5-(2-phenylethylsulfanyl)benzoic acid?
2-amino-5-(2-phenylethylsulfanyl)benzoic acid has a molecular weight of 273.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-phenylethylsulfanyl)benzoic acid is sourced from PubChem (CID 122622651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).