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

• ChemBase ID: 270380
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: C(=O)(CCSCc1cc(N)ccc1)OC
• Canonical SMILES: COC(=O)CCSCc1cccc(c1)N
• InChI: InChI=1S/C11H15NO2S/c1-14-11(13)5-6-15-8-9-3-2-4-10(12)7-9/h2-4,7H,5-6,8,12H2,1H3
• InChIKey: XUAHEVOXJOUPGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12092194
• PubChem SID: 164326290
• PubChem CID: 43617681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7529933
• LogD (pH = 7.4): 1.7722102
• Log P: 1.7724608
• Molar Refractivity: 63.8562 cm^3
• Polarizability: 24.500435 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.609

Product Information

• Purity: 95%