2-amino-3-(4-methylsulfanylanilino)benzoic acid

C14H14N2O2S — CID 113332415

IUPAC2-amino-3-(4-methylsulfanylanilino)benzoic acid
SMILESCSc1ccc(Nc2cccc(C(=O)O)c2N)cc1
InChIInChI=1S/C14H14N2O2S/c1-19-10-7-5-9(6-8-10)16-12-4-2-3-11(13(12)15)14(17)18/h2-8,16H,15H2,1H3,(H,17,18)
InChIKeyIRYSRPQJLJXWJX-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.43
Rot. Bonds4

About 2-amino-3-(4-methylsulfanylanilino)benzoic acid

2-amino-3-(4-methylsulfanylanilino)benzoic acid (PubChem CID 113332415) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-amino-3-(4-methylsulfanylanilino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(4-methylsulfanylanilino)benzoic acid
PubChem CID113332415
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name2-amino-3-(4-methylsulfanylanilino)benzoic acid
SMILESCSc1ccc(Nc2cccc(C(=O)O)c2N)cc1
InChIInChI=1S/C14H14N2O2S/c1-19-10-7-5-9(6-8-10)16-12-4-2-3-11(13(12)15)14(17)18/h2-8,16H,15H2,1H3,(H,17,18)
InChIKeyIRYSRPQJLJXWJX-UHFFFAOYSA-N
XLogP3.43
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-cyanoanilino)benzoic acid
CID 113332473
2-amino-3-(3-bromo-4-methylanilino)benzoic acid
CID 113332977
2-amino-3-(4-bromo-3-methylanilino)benzoic acid
CID 113332421
2-amino-3-[4-(cyanomethyl)anilino]benzoic acid
CID 115545834
3-amino-2-(4-methylsulfanylanilino)benzamide
CID 112577711
2-amino-3-(3-carbamoylanilino)benzoic acid
CID 107809791
2-amino-3-(thiophen-3-ylamino)benzoic acid
CID 115546471
methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500
methyl 3-amino-2-(4-methylsulfanylanilino)benzoate
CID 115933878
2-amino-3-(2-cyano-3-methylanilino)benzoic acid
CID 107800519
2-amino-3-(2-bromo-4-methylanilino)benzoic acid
CID 115544238
2-amino-3-(2-bromo-5-fluoroanilino)benzoic acid
CID 107637907

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methylsulfanylanilino)benzoic acid?
The IUPAC name of 2-amino-3-(4-methylsulfanylanilino)benzoic acid (CID 113332415) is 2-amino-3-(4-methylsulfanylanilino)benzoic acid.
What is the SMILES notation for 2-amino-3-(4-methylsulfanylanilino)benzoic acid?
The canonical SMILES for 2-amino-3-(4-methylsulfanylanilino)benzoic acid is CSc1ccc(Nc2cccc(C(=O)O)c2N)cc1.
What is the InChIKey of 2-amino-3-(4-methylsulfanylanilino)benzoic acid?
The InChIKey is IRYSRPQJLJXWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-19-10-7-5-9(6-8-10)16-12-4-2-3-11(13(12)15)14(17)18/h2-8,16H,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-(4-methylsulfanylanilino)benzoic acid?
2-amino-3-(4-methylsulfanylanilino)benzoic acid has a molecular weight of 274.35 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methylsulfanylanilino)benzoic acid is sourced from PubChem (CID 113332415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).