methyl 3-[(3-aminophenyl)sulfanyl]propanoate

• ChemBase ID: 243503
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: C(=O)(CCSc1cc(N)ccc1)OC
• Canonical SMILES: COC(=O)CCSc1cccc(c1)N
• InChI: InChI=1S/C10H13NO2S/c1-13-10(12)5-6-14-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3
• InChIKey: ODZFEJLYYXIBSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3-aminophenyl)sulfanyl]propanoate
• IUPAC Traditional name: methyl 3-[(3-aminophenyl)sulfanyl]propanoate
• Synonyms: methyl 3-[(3-aminophenyl)sulfanyl]propanoate

Database IDs

• MDL Number: MFCD12763457
• PubChem SID: 164299413
• PubChem CID: 60877671

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5176597
• LogD (pH = 7.4): 1.5294961
• Log P: 1.5296491
• Molar Refractivity: 59.1196 cm^3
• Polarizability: 22.644096 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.362

Product Information

• Purity: 95%