2-(3-aminophenyl)-3-sulfanylpropanoic acid

C9H11NO2S — CID 10214451

IUPAC2-(3-aminophenyl)-3-sulfanylpropanoic acid
SMILESNc1cccc(C(CS)C(=O)O)c1
InChIInChI=1S/C9H11NO2S/c10-7-3-1-2-6(4-7)8(5-13)9(11)12/h1-4,8,13H,5,10H2,(H,11,12)
InChIKeyWOYCAJIRNXWVLG-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.37
Rot. Bonds3

About 2-(3-aminophenyl)-3-sulfanylpropanoic acid

2-(3-aminophenyl)-3-sulfanylpropanoic acid (PubChem CID 10214451) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-(3-aminophenyl)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(3-aminophenyl)-3-sulfanylpropanoic acid
PubChem CID10214451
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2-(3-aminophenyl)-3-sulfanylpropanoic acid
SMILESNc1cccc(C(CS)C(=O)O)c1
InChIInChI=1S/C9H11NO2S/c10-7-3-1-2-6(4-7)8(5-13)9(11)12/h1-4,8,13H,5,10H2,(H,11,12)
InChIKeyWOYCAJIRNXWVLG-UHFFFAOYSA-N
XLogP1.37
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(3-aminophenyl)-3-sulfanylpropanoic acid (CID 10214451) is 2-(3-aminophenyl)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(3-aminophenyl)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(3-aminophenyl)-3-sulfanylpropanoic acid is Nc1cccc(C(CS)C(=O)O)c1.
What is the InChIKey of 2-(3-aminophenyl)-3-sulfanylpropanoic acid?
The InChIKey is WOYCAJIRNXWVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c10-7-3-1-2-6(4-7)8(5-13)9(11)12/h1-4,8,13H,5,10H2,(H,11,12).
What are the key properties of 2-(3-aminophenyl)-3-sulfanylpropanoic acid?
2-(3-aminophenyl)-3-sulfanylpropanoic acid has a molecular weight of 197.26 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-3-sulfanylpropanoic acid is sourced from PubChem (CID 10214451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).