3-amino-5-(2-methylsulfanylphenyl)benzoic acid

C14H13NO2S — CID 53226358

IUPAC3-amino-5-(2-methylsulfanylphenyl)benzoic acid
SMILESCSc1ccccc1-c1cc(N)cc(C(=O)O)c1
InChIInChI=1S/C14H13NO2S/c1-18-13-5-3-2-4-12(13)9-6-10(14(16)17)8-11(15)7-9/h2-8H,15H2,1H3,(H,16,17)
InChIKeyUBDHQZGERFSFMW-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.36
Rot. Bonds3

About 3-amino-5-(2-methylsulfanylphenyl)benzoic acid

3-amino-5-(2-methylsulfanylphenyl)benzoic acid (PubChem CID 53226358) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-amino-5-(2-methylsulfanylphenyl)benzoic acid.

Molecular Properties

Compound Name3-amino-5-(2-methylsulfanylphenyl)benzoic acid
PubChem CID53226358
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name3-amino-5-(2-methylsulfanylphenyl)benzoic acid
SMILESCSc1ccccc1-c1cc(N)cc(C(=O)O)c1
InChIInChI=1S/C14H13NO2S/c1-18-13-5-3-2-4-12(13)9-6-10(14(16)17)8-11(15)7-9/h2-8H,15H2,1H3,(H,16,17)
InChIKeyUBDHQZGERFSFMW-UHFFFAOYSA-N
XLogP3.36
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.36
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 3-amino-5-(2-methylsulfanylphenyl)benzoic acid?
The IUPAC name of 3-amino-5-(2-methylsulfanylphenyl)benzoic acid (CID 53226358) is 3-amino-5-(2-methylsulfanylphenyl)benzoic acid.
What is the SMILES notation for 3-amino-5-(2-methylsulfanylphenyl)benzoic acid?
The canonical SMILES for 3-amino-5-(2-methylsulfanylphenyl)benzoic acid is CSc1ccccc1-c1cc(N)cc(C(=O)O)c1.
What is the InChIKey of 3-amino-5-(2-methylsulfanylphenyl)benzoic acid?
The InChIKey is UBDHQZGERFSFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-18-13-5-3-2-4-12(13)9-6-10(14(16)17)8-11(15)7-9/h2-8H,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-5-(2-methylsulfanylphenyl)benzoic acid?
3-amino-5-(2-methylsulfanylphenyl)benzoic acid has a molecular weight of 259.33 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-methylsulfanylphenyl)benzoic acid is sourced from PubChem (CID 53226358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).