Methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate

C₁₅H₁₅NO₂S — CID 113333426

About Methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate

Methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate (PubChem CID 113333426) has the molecular formula C₁₅H₁₅NO₂S and a molecular weight of 273.36 g/mol. Its IUPAC name is methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate.

Molecular Properties

• Compound Name: Methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate
• PubChem CID: 113333426
• Molecular Formula: C₁₅H₁₅NO₂S
• Molecular Weight: 273.36 g/mol
• Exact Mass: 273.08
• IUPAC Name: methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate
• SMILES: COC(=O)c1cccc(Sc2ccccc2C)c1N
• InChI: InChI=1S/C15H15NO2S/c1-10-6-3-4-8-12(10)19-13-9-5-7-11(14(13)16)15(17)18-2/h3-9H,16H2,1-2H3
• InChIKey: HIPRBQSLTQKVKC-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	273.36
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate?

The IUPAC name of Methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate (CID 113333426) is methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate.

What is the SMILES notation for Methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate?

The canonical SMILES for Methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate is COC(=O)c1cccc(Sc2ccccc2C)c1N.

What is the InChIKey of Methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate?

The InChIKey is HIPRBQSLTQKVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-10-6-3-4-8-12(10)19-13-9-5-7-11(14(13)16)15(17)18-2/h3-9H,16H2,1-2H3.

What are the key properties of Methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate?

Methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate has a molecular weight of 273.36 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate is sourced from PubChem (CID 113333426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 113333426 — identifiers, structure, computed properties (public domain)

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