1-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]propan-2-amine

• ChemBase ID: 125673
• Molecular Formular: C12H19NO2S
• Molecular Mass: 241.34976
• Monoisotopic Mass: 241.11364985
• SMILES: O(c1cc(c(OC)cc1SC)CC(N)C)C
• Canonical SMILES: COc1cc(SC)c(cc1CC(N)C)OC
• InChI: InChI=1S/C12H19NO2S/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-8H,5,13H2,1-4H3
• InChIKey: COBYBOVXXDQRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]propan-2-amine
• IUPAC Traditional name: aleph (psychedelic)
• Synonyms: 1-(4-Methylthio-2,5-dimethoxyphenyl)-2-aminopropane; Aleph (psychedelic); 2,5-Dimethoxy-4-methylthioamphetamine

Database IDs

• CAS Number: 61638-07-1
• PubChem SID: 162220023
• PubChem CID: 143828
• CHEMBL: 447830
• Chemspider ID: 126887
• Wikipedia Title: Aleph_(psychedelic)

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8983376
• LogD (pH = 7.4): -0.2839772
• Log P: 2.117125
• Molar Refractivity: 69.3905 cm^3
• Polarizability: 27.224983 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true