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

• ChemBase ID: 128283
• Molecular Formular: C12H19NO2S
• Molecular Mass: 241.34976
• Monoisotopic Mass: 241.11364985
• SMILES: O(c1cc(OC)c(cc1SC)CC(N)C)C
• Canonical SMILES: COc1cc(OC)c(cc1CC(N)C)SC
• InChI: InChI=1S/C12H19NO2S/c1-8(13)5-9-6-12(16-4)11(15-3)7-10(9)14-2/h6-8H,5,13H2,1-4H3
• InChIKey: BEMIKIUJWHLJTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,4-dimethoxy-5-(methylsulfanyl)phenyl]propan-2-amine
• IUPAC Traditional name: meta-dot
• Synonyms: Meta-DOT

Database IDs

• CAS Number: 79440-52-1
• PubChem SID: 162222591
• PubChem CID: 144891
• CHEMBL: 31787
• Chemspider ID: 127832
• Wikipedia Title: Meta-DOT

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8996883
• LogD (pH = 7.4): -0.31066236
• Log P: 2.117125
• Molar Refractivity: 69.3905 cm^3
• Polarizability: 27.223686 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true